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NCID-ZINC01573431

 MMsINC code: MMs02232904
Type: Neutral
Formula: C20H18NO5+
SMILES:   O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(O)c1c(c3)c(OC)c(OC)cc1
InChI:   InChI=1/C20H17NO5/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22/h3-4,7-9H,5-6,10H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.1472  SlogP: 3.06827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02183  Sterimol/B1: 2.82216  Sterimol/B2: 2.90914  Sterimol/B3: 3.05011
  Sterimol/B4: 6.61365  Sterimol/L: 17.4647 
 
 Surface and Volume Properties
  Accessible surface: 568.237  Positive charged surface: 436.47  Negative charged surface: 117.518  Volume: 318.125
  Hydrophobic surface: 448.042  Hydrophilic surface: 120.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.