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NCID-ZINC01632999

 MMsINC code: MMs02277438
Type: Neutral
Formula: C14H18O3
SMILES:   OC1(CCCCC1c1ccccc1)CC(O)=O
InChI:   InChI=1/C14H18O3/c15-13(16)10-14(17)9-5-4-8-12(14)11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,15,16)/t12-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.295 g/mol  logS: -2.23906  SlogP: 2.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229336  Sterimol/B1: 3.5366  Sterimol/B2: 4.12425  Sterimol/B3: 4.94118
  Sterimol/B4: 5.90368  Sterimol/L: 11.8771 
 
 Surface and Volume Properties
  Accessible surface: 437.278  Positive charged surface: 289.729  Negative charged surface: 147.549  Volume: 232.125
  Hydrophobic surface: 336.966  Hydrophilic surface: 100.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02277439
NCID-ZINC01632999