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PUBCHEM-ZINC01433161

 MMsINC code: MMs02805143
Type: Neutral
Formula: C22H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)N1CC(CCC1)CC(O)=O
InChI:   InChI=1/C22H23NO4/c24-21(25)12-15-6-5-11-23(13-15)22(26)27-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,15,20H,5-6,11-14H2,(H,24,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.49312  SlogP: 4.1222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775558  Sterimol/B1: 3.29875  Sterimol/B2: 3.60674  Sterimol/B3: 4.49364
  Sterimol/B4: 7.58184  Sterimol/L: 17.2108 
 
 Surface and Volume Properties
  Accessible surface: 626.133  Positive charged surface: 391.142  Negative charged surface: 224.977  Volume: 354.375
  Hydrophobic surface: 503.503  Hydrophilic surface: 122.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02805144
PUBCHEM-ZINC01433161