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PUBCHEM-ZINC05997308

 MMsINC code: MMs03481305
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)CC1CC1
InChI:   InChI=1/C20H25NO4/c1-24-20(23)18-16-10-9-15(21(16)12-13-7-8-13)11-17(18)25-19(22)14-5-3-2-4-6-14/h2-6,13,15-18H,7-12H2,1H3/t15-,16+,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.36085  SlogP: 2.6479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086446  Sterimol/B1: 2.07781  Sterimol/B2: 3.48625  Sterimol/B3: 4.19156
  Sterimol/B4: 8.0887  Sterimol/L: 17.2458 
 
 Surface and Volume Properties
  Accessible surface: 602.489  Positive charged surface: 411.922  Negative charged surface: 190.567  Volume: 341.625
  Hydrophobic surface: 511.613  Hydrophilic surface: 90.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03481306
PUBCHEM-ZINC05997308