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ASINEX-ZINC04851388

 MMsINC code: MMs00381953
Type: Neutral
Formula: C20H18O3
SMILES:   o1cccc1\C=C\C=C/1\CCC\C(=C\C=C\c2occc2)\C\1=O
InChI:   InChI=1/C20H18O3/c21-20-16(8-2-10-18-12-4-14-22-18)6-1-7-17(20)9-3-11-19-13-5-15-23-19/h2-5,8-15H,1,6-7H2/b10-2+,11-3+,16-8-,17-9+

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Potential Energy
Epot(MMFF94)=74.6227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -5.43119  SlogP: 5.205  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00856897  Sterimol/B1: 2.80681  Sterimol/B2: 2.95829  Sterimol/B3: 3.04375
  Sterimol/B4: 8.18795  Sterimol/L: 18.9643 
 
 Surface and Volume Properties
  Accessible surface: 598.604  Positive charged surface: 314.801  Negative charged surface: 283.803  Volume: 308.375
  Hydrophobic surface: 562.567  Hydrophilic surface: 36.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.