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PUBCHEM-ZINC00330326

 MMsINC code: MMs02656446
Type: Ionized
Formula: C13H13O4-
SMILES:   O1CCOC12C1C3C4C2C2C4C(C3)C12C(=O)[O-]
InChI:   InChI=1/C13H14O4/c14-11(15)12-5-3-4-6-7(5)8(12)9(6)13(10(4)12)16-1-2-17-13/h4-10H,1-3H2,(H,14,15)/p-1/t4-,5+,6-,7+,8+,9-,10+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=68.8586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.243 g/mol  logS: -2.07513  SlogP: -0.7627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.311639  Sterimol/B1: 3.39078  Sterimol/B2: 3.90784  Sterimol/B3: 4.52934
  Sterimol/B4: 4.57491  Sterimol/L: 10.3271 
 
 Surface and Volume Properties
  Accessible surface: 392.499  Positive charged surface: 189.331  Negative charged surface: 88.2569  Volume: 203.375
  Hydrophobic surface: 306.491  Hydrophilic surface: 86.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 8
 
 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:


MMs02656445
PUBCHEM-ZINC00330326