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ACROSORGANICS-ZINC01693597

 MMsINC code: MMs00011210
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)CCC)CCC(C)C
InChI:   InChI=1/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.80183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.28248  SlogP: 2.3758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.041415  Sterimol/B1: 2.80262  Sterimol/B2: 3.07869  Sterimol/B3: 3.13846
  Sterimol/B4: 3.64152  Sterimol/L: 14.568 
 
 Surface and Volume Properties
  Accessible surface: 407.244  Positive charged surface: 302.417  Negative charged surface: 104.827  Volume: 179.5
  Hydrophobic surface: 308.142  Hydrophilic surface: 99.102
 
 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.