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NCID-ZINC05086387

 MMsINC code: MMs02439385
Type: Ionized
Formula: C15H15O4-
SMILES:   O1CC2C3(C(C=C2C(=O)[O-])C(C)C(=C3)C)C(=C)C1=O
InChI:   InChI=1/C15H16O4/c1-7-5-15-9(3)14(18)19-6-12(15)10(13(16)17)4-11(15)8(7)2/h4-5,8,11-12H,3,6H2,1-2H3,(H,16,17)/p-1/t8-,11+,12-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=54.1773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.281 g/mol  logS: -2.72701  SlogP: 0.6041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335866  Sterimol/B1: 2.54026  Sterimol/B2: 5.48208  Sterimol/B3: 5.51356
  Sterimol/B4: 5.67734  Sterimol/L: 10.6351 
 
 Surface and Volume Properties
  Accessible surface: 441.425  Positive charged surface: 247.325  Negative charged surface: 194.1  Volume: 243.625
  Hydrophobic surface: 234.399  Hydrophilic surface: 207.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02439384
NCID-ZINC05086387