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OTAVA-ZINC04012698

 MMsINC code: MMs02582493
Type: Tautomer
Formula: C20H18O4
SMILES:   o1c2c(ccc(c2)C)c(C)c1\C=C/C(=O)c1ccc(OC)cc1O
InChI:   InChI=1/C20H18O4/c1-12-4-6-15-13(2)19(24-20(15)10-12)9-8-17(21)16-7-5-14(23-3)11-18(16)22/h4-11,22H,1-3H3/b9-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.36 g/mol  logS: -5.88458  SlogP: 4.65994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0357332  Sterimol/B1: 2.12274  Sterimol/B2: 2.40018  Sterimol/B3: 3.92234
  Sterimol/B4: 8.5051  Sterimol/L: 17.5273 
 
 Surface and Volume Properties
  Accessible surface: 583.074  Positive charged surface: 375.427  Negative charged surface: 202.767  Volume: 312.125
  Hydrophobic surface: 515.262  Hydrophilic surface: 67.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02582492
OTAVA-ZINC04012698