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ENAMINE-ZINC05262792

 MMsINC code: MMs01604139
Type: Neutral
Formula: C21H22N2O7
SMILES:   O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C21H22N2O7/c1-14(7-8-15-5-3-2-4-6-15)22-20(24)13-30-21(25)16-11-18-19(29-10-9-28-18)12-17(16)23(26)27/h2-6,11-12,14H,7-10,13H2,1H3,(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.414 g/mol  logS: -5.33736  SlogP: 2.66027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331911  Sterimol/B1: 2.2004  Sterimol/B2: 2.85118  Sterimol/B3: 4.57621
  Sterimol/B4: 9.26244  Sterimol/L: 21.9119 
 
 Surface and Volume Properties
  Accessible surface: 706.111  Positive charged surface: 431.176  Negative charged surface: 274.935  Volume: 376.375
  Hydrophobic surface: 530.566  Hydrophilic surface: 175.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.