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ACROSORGANICS-ZINC04280883

 MMsINC code: MMs00017812
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC2C(CC1)CCCC2
InChI:   InChI=1/C10H16O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-9H,1-7H2/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.71217  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322173  Sterimol/B1: 2.51664  Sterimol/B2: 3.37015  Sterimol/B3: 3.62775
  Sterimol/B4: 4.44364  Sterimol/L: 9.47377 
 
 Surface and Volume Properties
  Accessible surface: 333.553  Positive charged surface: 245.417  Negative charged surface: 88.1365  Volume: 164.25
  Hydrophobic surface: 293.115  Hydrophilic surface: 40.438
 
 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.