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NCID-ZINC01688856

 MMsINC code: MMs02321481
Type: Neutral
Formula: C10H14O5
SMILES:   O1C2CCC1C(C(O)=O)C2C(OCC)=O
InChI:   InChI=1/C10H14O5/c1-2-14-10(13)8-6-4-3-5(15-6)7(8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12)/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=26.4891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.217 g/mol  logS: -0.67858  SlogP: 0.4277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107046  Sterimol/B1: 2.41393  Sterimol/B2: 3.06466  Sterimol/B3: 3.94848
  Sterimol/B4: 4.9016  Sterimol/L: 12.6798 
 
 Surface and Volume Properties
  Accessible surface: 401.404  Positive charged surface: 281.529  Negative charged surface: 119.875  Volume: 191.25
  Hydrophobic surface: 256.298  Hydrophilic surface: 145.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02321482
NCID-ZINC01688856