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PEAKDALE-ZINC01498871

 MMsINC code: MMs02611082
Type: Neutral
Formula: C14H19NO4
SMILES:   o1cccc1CNC(=O)CC1(CCCC1)CC(O)=O
InChI:   InChI=1/C14H19NO4/c16-12(15-10-11-4-3-7-19-11)8-14(9-13(17)18)5-1-2-6-14/h3-4,7H,1-2,5-6,8-10H2,(H,15,16)(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -3.20287  SlogP: 2.5874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940662  Sterimol/B1: 2.89044  Sterimol/B2: 4.0834  Sterimol/B3: 4.82605
  Sterimol/B4: 5.4952  Sterimol/L: 14.2894 
 
 Surface and Volume Properties
  Accessible surface: 504.334  Positive charged surface: 324.511  Negative charged surface: 179.823  Volume: 254
  Hydrophobic surface: 371.498  Hydrophilic surface: 132.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02611083
PEAKDALE-ZINC01498871