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PUBCHEM-ZINC00330711

 MMsINC code: MMs02656538
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)=39.8611 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: 0.311154  Sterimol/B1: 3.05409  Sterimol/B2: 3.10081  Sterimol/B3: 3.54556
  Sterimol/B4: 5.84308  Sterimol/L: 10.2627 
 
 Surface and Volume Properties
  Accessible surface: 350.854  Positive charged surface: 224.985  Negative charged surface: 125.869  Volume: 182
  Hydrophobic surface: 194.283  Hydrophilic surface: 156.571
 
 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


MMs02656539
PUBCHEM-ZINC00330711