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NCID-ZINC04901220

 MMsINC code: MMs02415436
Type: Neutral
Formula: C22H29NO4
SMILES:   O(C(=O)CCC(=O)N)C1CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3
InChI:   InChI=1/C22H29NO4/c1-22-11-10-16-15-5-3-14(24)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(23)25/h3,5,12,16-19,24H,2,4,6-11H2,1H3,(H2,23,25)/t16-,17+,18+,19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.477 g/mol  logS: -4.8715  SlogP: 3.42557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.060552  Sterimol/B1: 2.40509  Sterimol/B2: 3.09162  Sterimol/B3: 5.37608
  Sterimol/B4: 7.16698  Sterimol/L: 19.4382 
 
 Surface and Volume Properties
  Accessible surface: 623.09  Positive charged surface: 440.056  Negative charged surface: 183.034  Volume: 361.625
  Hydrophobic surface: 420.88  Hydrophilic surface: 202.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.