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PUBCHEM-ZINC04825712

 MMsINC code: MMs03176007
Type: Neutral
Formula: C10H16O2
SMILES:   OC1C2C(=CC(O)CC2)CCC1
InChI:   InChI=1/C10H16O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h6,8-12H,1-5H2/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -0.75748  SlogP: 1.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194497  Sterimol/B1: 3.01223  Sterimol/B2: 3.06445  Sterimol/B3: 3.4739
  Sterimol/B4: 5.47175  Sterimol/L: 9.68708 
 
 Surface and Volume Properties
  Accessible surface: 360.876  Positive charged surface: 285.23  Negative charged surface: 75.646  Volume: 173.125
  Hydrophobic surface: 259.707  Hydrophilic surface: 101.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.