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APOLLO-ZINC01531630

 MMsINC code: MMs00049432
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC(CCC1=C(C)C)C
InChI:   InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.2334  SlogP: 2.7119  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0980074  Sterimol/B1: 2.56999  Sterimol/B2: 3.41691  Sterimol/B3: 3.58918
  Sterimol/B4: 3.9734  Sterimol/L: 10.9062 
 
 Surface and Volume Properties
  Accessible surface: 362.355  Positive charged surface: 251.962  Negative charged surface: 110.392  Volume: 172.375
  Hydrophobic surface: 307.605  Hydrophilic surface: 54.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.