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NCID-ZINC01584871

 MMsINC code: MMs02241409
Type: Neutral
Formula: C35H32NO5+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1OC)c1[n+](cc3cc(OC)c(OC)cc3c1cc2OCc1cc
ccc1)C
InChI:   InChI=1/C35H32NO5/c1-36-20-25-15-31(37-2)32(38-3)16-26(25)28-18-30(40-21-23-11-7-5-8-12-23)27-17-34(33(39-4)19-29(27)35(28)36)41-22-24-13-9-6-10-14-24/h5-20H,21-22H2,1-4H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=232.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.643 g/mol  logS: -9.3865  SlogP: 8.0465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482522  Sterimol/B1: 2.62829  Sterimol/B2: 3.77272  Sterimol/B3: 5.19006
  Sterimol/B4: 12.4892  Sterimol/L: 22.4277 
 
 Surface and Volume Properties
  Accessible surface: 912.238  Positive charged surface: 633.889  Negative charged surface: 256.354  Volume: 536.125
  Hydrophobic surface: 838.297  Hydrophilic surface: 73.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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.