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NCID-ZINC05600307

 MMsINC code: MMs02478921
Type: Neutral
Formula: C11H16O3
SMILES:   O=C1C2C(CCCC2C(O)=O)CCC1
InChI:   InChI=1/C11H16O3/c12-9-6-2-4-7-3-1-5-8(10(7)9)11(13)14/h7-8,10H,1-6H2,(H,13,14)/t7-,8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.246 g/mol  logS: -1.63582  SlogP: 1.8565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233376  Sterimol/B1: 2.17187  Sterimol/B2: 2.73874  Sterimol/B3: 3.70882
  Sterimol/B4: 6.17263  Sterimol/L: 10.8287 
 
 Surface and Volume Properties
  Accessible surface: 365.229  Positive charged surface: 265.44  Negative charged surface: 99.7896  Volume: 187.875
  Hydrophobic surface: 264.331  Hydrophilic surface: 100.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02478922
NCID-ZINC05600307