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CHEMBLOCK-ZINC04565459

 MMsINC code: MMs00557141
Type: Neutral
Formula: C19H27NO4
SMILES:   O1C(OC2C(CCCC2)C1C(CC)CC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H27NO4/c1-3-13(4-2)18-16-7-5-6-8-17(16)23-19(24-18)14-9-11-15(12-10-14)20(21)22/h9-13,16-19H,3-8H2,1-2H3/t16-,17-,18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=276.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -5.57041  SlogP: 5.0993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178431  Sterimol/B1: 2.28702  Sterimol/B2: 4.26516  Sterimol/B3: 6.33465
  Sterimol/B4: 6.58093  Sterimol/L: 15.285 
 
 Surface and Volume Properties
  Accessible surface: 563.875  Positive charged surface: 340.66  Negative charged surface: 223.215  Volume: 319.625
  Hydrophobic surface: 429.754  Hydrophilic surface: 134.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.