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NCID-ZINC01663463

 MMsINC code: MMs02299861
Type: Neutral
Formula: C19H19NO7
SMILES:   O1CCOC1(Cc1cc2OCOc2cc1C(O)c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C19H19NO7/c1-19(26-6-7-27-19)10-13-8-16-17(25-11-24-16)9-15(13)18(21)12-2-4-14(5-3-12)20(22)23/h2-5,8-9,18,21H,6-7,10-11H2,1H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=126.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.361 g/mol  logS: -4.52145  SlogP: 2.80617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170919  Sterimol/B1: 2.04604  Sterimol/B2: 2.95833  Sterimol/B3: 5.21124
  Sterimol/B4: 10.4641  Sterimol/L: 15.0409 
 
 Surface and Volume Properties
  Accessible surface: 567.463  Positive charged surface: 331.69  Negative charged surface: 235.773  Volume: 327.625
  Hydrophobic surface: 367.209  Hydrophilic surface: 200.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.