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NCID-ZINC05086386

 MMsINC code: MMs02439383
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-/m0/s1

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Potential Energy
Epot(MMFF94)=53.9739 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: 0.297261  Sterimol/B1: 2.79989  Sterimol/B2: 4.67312  Sterimol/B3: 4.94866
  Sterimol/B4: 6.63785  Sterimol/L: 10.5167 
 
 Surface and Volume Properties
  Accessible surface: 446.219  Positive charged surface: 261.324  Negative charged surface: 184.895  Volume: 244.125
  Hydrophobic surface: 247.897  Hydrophilic surface: 198.322
 
 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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MMs02439382
NCID-ZINC05086386