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NCID-ZINC01688856

 MMsINC code: MMs02321482
Type: Ionized
Formula: C10H13O5-
SMILES:   O1C2CCC1C(C(OCC)=O)C2C(=O)[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)/p-1/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=24.6518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.209 g/mol  logS: -0.93903  SlogP: -0.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106202  Sterimol/B1: 2.40629  Sterimol/B2: 3.38443  Sterimol/B3: 4.20273
  Sterimol/B4: 5.39342  Sterimol/L: 12.6115 
 
 Surface and Volume Properties
  Accessible surface: 401.585  Positive charged surface: 265.026  Negative charged surface: 136.559  Volume: 188.375
  Hydrophobic surface: 256.586  Hydrophilic surface: 144.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02321481
NCID-ZINC01688856