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NCID-ZINC01747998

 MMsINC code: MMs02361329
Type: Neutral
Formula: C14H18O3
SMILES:   OC1CCC(CC1)c1ccc(cc1)CC(O)=O
InChI:   InChI=1/C14H18O3/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-14(16)17/h1-4,12-13,15H,5-9H2,(H,16,17)/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.39217  SlogP: 2.33217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988624  Sterimol/B1: 2.28673  Sterimol/B2: 2.90085  Sterimol/B3: 3.70462
  Sterimol/B4: 4.91459  Sterimol/L: 14.704 
 
 Surface and Volume Properties
  Accessible surface: 459.412  Positive charged surface: 323.466  Negative charged surface: 135.946  Volume: 234.25
  Hydrophobic surface: 321.386  Hydrophilic surface: 138.026
 
 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


MMs02361330
NCID-ZINC01747998