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ACROSORGANICS-ZINC04261926

 MMsINC code: MMs00017019
Type: Neutral
Formula: C20H23N3O6
SMILES:   O(C(=O)C(NC(OCc1ccccc1)=O)CCCCN)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C20H23N3O6/c21-13-5-4-8-18(22-20(25)28-14-15-6-2-1-3-7-15)19(24)29-17-11-9-16(10-12-17)23(26)27/h1-3,6-7,9-12,18H,4-5,8,13-14,21H2,(H,22,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.419 g/mol  logS: -4.83523  SlogP: 3.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0517666  Sterimol/B1: 2.81636  Sterimol/B2: 2.94271  Sterimol/B3: 4.41357
  Sterimol/B4: 11.351  Sterimol/L: 19.3898 
 
 Surface and Volume Properties
  Accessible surface: 710.149  Positive charged surface: 414.683  Negative charged surface: 295.465  Volume: 372.625
  Hydrophobic surface: 479.021  Hydrophilic surface: 231.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00017020
ACROSORGANICS-ZINC04261926