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NCID-ZINC01632478

 MMsINC code: MMs02277009
Type: Neutral
Formula: C15H20O3
SMILES:   OC1(CCCCC1(C)c1ccccc1)CC(O)=O
InChI:   InChI=1/C15H20O3/c1-14(12-7-3-2-4-8-12)9-5-6-10-15(14,18)11-13(16)17/h2-4,7-8,18H,5-6,9-11H2,1H3,(H,16,17)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.322 g/mol  logS: -2.44083  SlogP: 2.7241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224622  Sterimol/B1: 2.11469  Sterimol/B2: 3.60277  Sterimol/B3: 5.01294
  Sterimol/B4: 7.11012  Sterimol/L: 11.7843 
 
 Surface and Volume Properties
  Accessible surface: 436.63  Positive charged surface: 280.532  Negative charged surface: 156.098  Volume: 245.125
  Hydrophobic surface: 320.698  Hydrophilic surface: 115.932
 
 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


MMs02277010
NCID-ZINC01632478