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NCID-ZINC04878897

 MMsINC code: MMs02411747
Type: Neutral
Formula: C22H23NO4
SMILES:   O(C)c1ccc(cc1)C1CCCC(C(=O)C(=O)NCc2ccccc2)C1=O
InChI:   InChI=1/C22H23NO4/c1-27-17-12-10-16(11-13-17)18-8-5-9-19(20(18)24)21(25)22(26)23-14-15-6-3-2-4-7-15/h2-4,6-7,10-13,18-19H,5,8-9,14H2,1H3,(H,23,26)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.7721  SlogP: 3.2999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535318  Sterimol/B1: 3.04524  Sterimol/B2: 3.39339  Sterimol/B3: 4.4299
  Sterimol/B4: 6.20435  Sterimol/L: 20.2999 
 
 Surface and Volume Properties
  Accessible surface: 650.336  Positive charged surface: 419.656  Negative charged surface: 230.68  Volume: 356.875
  Hydrophobic surface: 542.87  Hydrophilic surface: 107.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02411749
NCID-ZINC04878897


MMs02411750
NCID-ZINC04878897


MMs02411748
NCID-ZINC04878897