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CHEMSTAR-ZINC03143019

 MMsINC code: MMs01083893
Type: Neutral
Formula: C30H20N2O6
SMILES:   O=C1N(C(=O)c2c1cc(cc2)C(=O)c1cc([N+](=O)[O-])ccc1)c1cc(ccc1)
C(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C30H20N2O6/c1-17-9-10-21(13-18(17)2)27(33)19-5-3-7-23(14-19)31-29(35)25-12-11-22(16-26(25)30(31)36)28(34)20-6-4-8-24(15-20)32(37)38/h3-16H,1-2H3

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Potential Energy
Epot(MMFF94)=204.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.498 g/mol  logS: -9.64228  SlogP: 5.47424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017028  Sterimol/B1: 2.55964  Sterimol/B2: 4.44609  Sterimol/B3: 4.51783
  Sterimol/B4: 7.1341  Sterimol/L: 22.9143 
 
 Surface and Volume Properties
  Accessible surface: 766.341  Positive charged surface: 364.737  Negative charged surface: 401.604  Volume: 452.25
  Hydrophobic surface: 551.667  Hydrophilic surface: 214.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.