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PUBCHEM-ZINC06412030

 MMsINC code: MMs03715222
Type: Neutral
Formula: C21H22N2O4
SMILES:   O1c2c(cccc2)C(O)=C(C(CC)c2cc(NC(=O)C(N)C)ccc2)C1=O
InChI:   InChI=1/C21H22N2O4/c1-3-15(13-7-6-8-14(11-13)23-20(25)12(2)22)18-19(24)16-9-4-5-10-17(16)27-21(18)26/h4-12,15,24H,3,22H2,1-2H3,(H,23,25)/t12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -5.53514  SlogP: 3.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644653  Sterimol/B1: 2.48024  Sterimol/B2: 3.04744  Sterimol/B3: 5.23143
  Sterimol/B4: 8.43949  Sterimol/L: 18.5148 
 
 Surface and Volume Properties
  Accessible surface: 626.286  Positive charged surface: 394.098  Negative charged surface: 232.187  Volume: 348.875
  Hydrophobic surface: 421.449  Hydrophilic surface: 204.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03715223
PUBCHEM-ZINC06412030