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PUBCHEM-ZINC03870934

 MMsINC code: MMs03080057
Type: Neutral
Formula: C7H10O5
SMILES:   OC1C(O)CC(CC1=O)C(O)=O
InChI:   InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,6,8,10H,1-2H2,(H,11,12)/t3-,4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=22.2871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.152 g/mol  logS: 0.49834  SlogP: -1.2281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248136  Sterimol/B1: 2.50635  Sterimol/B2: 2.83412  Sterimol/B3: 3.6889
  Sterimol/B4: 5.00537  Sterimol/L: 9.95298 
 
 Surface and Volume Properties
  Accessible surface: 330.012  Positive charged surface: 213.023  Negative charged surface: 116.989  Volume: 145.625
  Hydrophobic surface: 114.148  Hydrophilic surface: 215.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03080058
PUBCHEM-ZINC03870934