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PUBCHEM-ZINC04085891

 MMsINC code: MMs03089055
Type: Neutral
Formula: C10H16O3
SMILES:   O=C1CCC(C(O)=O)C(C)(C)C1C
InChI:   InChI=1/C10H16O3/c1-6-8(11)5-4-7(9(12)13)10(6,2)3/h6-7H,4-5H2,1-3H3,(H,12,13)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -1.22264  SlogP: 1.7124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.479109  Sterimol/B1: 2.26302  Sterimol/B2: 2.55836  Sterimol/B3: 5.11453
  Sterimol/B4: 5.64135  Sterimol/L: 9.86212 
 
 Surface and Volume Properties
  Accessible surface: 355.811  Positive charged surface: 221.824  Negative charged surface: 133.987  Volume: 181.75
  Hydrophobic surface: 194.305  Hydrophilic surface: 161.506
 
 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


MMs03089056
PUBCHEM-ZINC04085891