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OTAVA-ZINC04649735

 MMsINC code: MMs02585010
Type: Neutral
Formula: C18H17N3O5
SMILES:   O(C)c1ccc(cc1)C(C[N+](=O)[O-])c1c([nH]nc1O)-c1ccccc1O
InChI:   InChI=1/C18H17N3O5/c1-26-12-8-6-11(7-9-12)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=101.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.35 g/mol  logS: -4.29204  SlogP: 2.9051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.184182  Sterimol/B1: 3.66969  Sterimol/B2: 3.80668  Sterimol/B3: 6.27416
  Sterimol/B4: 6.37635  Sterimol/L: 15.5551 
 
 Surface and Volume Properties
  Accessible surface: 561.104  Positive charged surface: 342.938  Negative charged surface: 218.165  Volume: 316.75
  Hydrophobic surface: 351.789  Hydrophilic surface: 209.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02585011
OTAVA-ZINC04649735