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ACROSORGANICS-ZINC01694766

 MMsINC code: MMs00011260
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C2C(CCC1)CCCC2
InChI:   InChI=1/C10H16O/c11-10-7-3-5-8-4-1-2-6-9(8)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)=13.9734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.39872  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15259  Sterimol/B1: 2.60419  Sterimol/B2: 3.20107  Sterimol/B3: 3.24149
  Sterimol/B4: 5.07618  Sterimol/L: 9.81643 
 
 Surface and Volume Properties
  Accessible surface: 339.932  Positive charged surface: 259.187  Negative charged surface: 80.7446  Volume: 165
  Hydrophobic surface: 304.769  Hydrophilic surface: 35.163
 
 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.