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APOLLO-ZINC01045401

 MMsINC code: MMs00049018
Type: Neutral
Formula: C10H14O
SMILES:   O=C1CC2CC(CC(C1)C2)=C
InChI:   InChI=1/C10H14O/c1-7-2-8-4-9(3-7)6-10(11)5-8/h8-9H,1-6H2/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.221 g/mol  logS: -1.8613  SlogP: 2.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.690701  Sterimol/B1: 3.59991  Sterimol/B2: 3.67928  Sterimol/B3: 3.87543
  Sterimol/B4: 3.94794  Sterimol/L: 8.51324 
 
 Surface and Volume Properties
  Accessible surface: 323.229  Positive charged surface: 228.154  Negative charged surface: 95.0744  Volume: 160
  Hydrophobic surface: 264.606  Hydrophilic surface: 58.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.