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PUBCHEM-ZINC00330709

 MMsINC code: MMs02656536
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0039 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: 0.479104  Sterimol/B1: 2.26363  Sterimol/B2: 2.5569  Sterimol/B3: 5.11407
  Sterimol/B4: 5.64321  Sterimol/L: 9.86125 
 
 Surface and Volume Properties
  Accessible surface: 355.882  Positive charged surface: 221.266  Negative charged surface: 134.616  Volume: 181.75
  Hydrophobic surface: 194.16  Hydrophilic surface: 161.722
 
 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


MMs02656537
PUBCHEM-ZINC00330709