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AURORAFEINCHEMIE-ZINC05750782

 MMsINC code: MMs00476441
Type: Neutral
Formula: C19H25N3O7
SMILES:   O(C(=O)C1N(CCC1)C(OC(C)(C)C)=O)C(C(=O)Nc1cc([N+](=O)[O-])ccc
1)C
InChI:   InChI=1/C19H25N3O7/c1-12(16(23)20-13-7-5-8-14(11-13)22(26)27)28-17(24)15-9-6-10-21(15)18(25)29-19(2,3)4/h5,7-8,11-12,15H,6,9-10H2,1-4H3,(H,20,23)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.423 g/mol  logS: -4.78999  SlogP: 2.8645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724257  Sterimol/B1: 2.15772  Sterimol/B2: 3.78875  Sterimol/B3: 5.88649
  Sterimol/B4: 7.35793  Sterimol/L: 18.3633 
 
 Surface and Volume Properties
  Accessible surface: 704.302  Positive charged surface: 431.23  Negative charged surface: 273.072  Volume: 370.25
  Hydrophobic surface: 484.437  Hydrophilic surface: 219.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.