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OTAVA-ZINC02888718

 MMsINC code: MMs02581063
Type: Neutral
Formula: C28H21NO7
SMILES:   O1C=C(C(=O)c2c1cc(OC(=O)c1cc3c(cc1)C(=O)N(CCCOC)C3=O)cc2)c1c
cccc1
InChI:   InChI=1/C28H21NO7/c1-34-13-5-12-29-26(31)20-10-8-18(14-22(20)27(29)32)28(33)36-19-9-11-21-24(15-19)35-16-23(25(21)30)17-6-3-2-4-7-17/h2-4,6-11,14-16H,5,12-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.476 g/mol  logS: -7.2676  SlogP: 4.1545  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0200924  Sterimol/B1: 2.45397  Sterimol/B2: 3.68832  Sterimol/B3: 4.88256
  Sterimol/B4: 5.98182  Sterimol/L: 27.0863 
 
 Surface and Volume Properties
  Accessible surface: 793.396  Positive charged surface: 476.742  Negative charged surface: 316.654  Volume: 440
  Hydrophobic surface: 645.89  Hydrophilic surface: 147.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.