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MICROSOURCE-ZINC03978812

 MMsINC code: MMs02189427
Type: Neutral
Formula: C12H20O3
SMILES:   O=C1CCC(CC(O)=O)C1CCCCC
InChI:   InChI=1/C12H20O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h9-10H,2-8H2,1H3,(H,14,15)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.289 g/mol  logS: -2.25308  SlogP: 2.6367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064358  Sterimol/B1: 2.57463  Sterimol/B2: 3.51006  Sterimol/B3: 4.30007
  Sterimol/B4: 5.16904  Sterimol/L: 13.761 
 
 Surface and Volume Properties
  Accessible surface: 443.963  Positive charged surface: 318.171  Negative charged surface: 125.792  Volume: 220.375
  Hydrophobic surface: 296.658  Hydrophilic surface: 147.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02189428
MICROSOURCE-ZINC03978812