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PUBCHEM-ZINC02006069

 MMsINC code: MMs02846273
Type: Neutral
Formula: C9H12O3
SMILES:   O=C1C(CCCC)C(=O)CC1=O
InChI:   InChI=1/C9H12O3/c1-2-3-4-6-7(10)5-8(11)9(6)12/h6H,2-5H2,1H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.192 g/mol  logS: -2.2447  SlogP: 0.9038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833731  Sterimol/B1: 3.01773  Sterimol/B2: 3.21049  Sterimol/B3: 3.626
  Sterimol/B4: 4.39349  Sterimol/L: 11.9015 
 
 Surface and Volume Properties
  Accessible surface: 363.795  Positive charged surface: 220.636  Negative charged surface: 143.159  Volume: 162.125
  Hydrophobic surface: 213.249  Hydrophilic surface: 150.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02846274
PUBCHEM-ZINC02006069