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APOLLO-ZINC01597256

 MMsINC code: MMs00049566
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CCC(C)=C1CCCC
InChI:   InChI=1/C10H16O/c1-3-4-5-9-8(2)6-7-10(9)11/h3-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.43047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.2334  SlogP: 2.856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110426  Sterimol/B1: 2.27995  Sterimol/B2: 3.97801  Sterimol/B3: 4.21947
  Sterimol/B4: 4.32142  Sterimol/L: 11.7456 
 
 Surface and Volume Properties
  Accessible surface: 383.249  Positive charged surface: 266.148  Negative charged surface: 117.101  Volume: 175.5
  Hydrophobic surface: 313.132  Hydrophilic surface: 70.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.