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PUBCHEM-ZINC05510454

 MMsINC code: MMs03291831
Type: Ionized
Formula: C20H27O3-
SMILES:   O=C/1C=CC(C\C=C/CCCC(=O)[O-])\C\1=C/C=C/CCCCC
InChI:   InChI=1/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/p-1/b9-7-,10-6+,18-13+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=23.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.433 g/mol  logS: -6.22629  SlogP: 3.6709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737112  Sterimol/B1: 3.78322  Sterimol/B2: 4.17621  Sterimol/B3: 4.83487
  Sterimol/B4: 9.13866  Sterimol/L: 15.8633 
 
 Surface and Volume Properties
  Accessible surface: 679.694  Positive charged surface: 437.102  Negative charged surface: 242.592  Volume: 343.625
  Hydrophobic surface: 475.338  Hydrophilic surface: 204.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03291830
PUBCHEM-ZINC05510454