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NCID-ZINC01675408

 MMsINC code: MMs02310753
Type: Neutral
Formula: C7H12O2
SMILES:   O=C(C(C(=O)C)(C)C)C
InChI:   InChI=1/C7H12O2/c1-5(8)7(3,4)6(2)9/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.55342  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292044  Sterimol/B1: 3.23825  Sterimol/B2: 3.5789  Sterimol/B3: 3.62385
  Sterimol/B4: 3.62441  Sterimol/L: 9.47361 
 
 Surface and Volume Properties
  Accessible surface: 302.935  Positive charged surface: 182.159  Negative charged surface: 120.776  Volume: 135.875
  Hydrophobic surface: 215.578  Hydrophilic surface: 87.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.