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OTAVA-ZINC02887290

 MMsINC code: MMs02580508
Type: Neutral
Formula: C27H25NO3
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(C(O)=O)c2ccccc2)/C=C1c1ccc(cc1)C(C)C
InChI:   InChI=1/C27H25NO3/c1-17(2)19-10-12-20(13-11-19)25-16-23(22-15-18(3)9-14-24(22)31-25)28-26(27(29)30)21-7-5-4-6-8-21/h4-17,26H,1-3H3,(H,29,30)/b28-23+/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.501 g/mol  logS: -8.38528  SlogP: 6.26242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881822  Sterimol/B1: 2.87849  Sterimol/B2: 4.15477  Sterimol/B3: 4.8366
  Sterimol/B4: 11.2826  Sterimol/L: 16.5572 
 
 Surface and Volume Properties
  Accessible surface: 725.653  Positive charged surface: 425.773  Negative charged surface: 299.88  Volume: 410
  Hydrophobic surface: 596.1  Hydrophilic surface: 129.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02580509
OTAVA-ZINC02887290