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CHEMBRIDGE-ZINC03880413

 MMsINC code: MMs00756392
Type: Neutral
Formula: C17H27N3O4
SMILES:   O(CC(O)CN(CC)CC)c1cc([N+](=O)[O-])ccc1N1CCCC1
InChI:   InChI=1/C17H27N3O4/c1-3-18(4-2)12-15(21)13-24-17-11-14(20(22)23)7-8-16(17)19-9-5-6-10-19/h7-8,11,15,21H,3-6,9-10,12-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.42 g/mol  logS: -3.05505  SlogP: 2.2765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739641  Sterimol/B1: 2.59217  Sterimol/B2: 2.9984  Sterimol/B3: 4.80438
  Sterimol/B4: 9.2357  Sterimol/L: 15.3181 
 
 Surface and Volume Properties
  Accessible surface: 626.265  Positive charged surface: 433.296  Negative charged surface: 192.969  Volume: 334.625
  Hydrophobic surface: 444.451  Hydrophilic surface: 181.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00756393
CHEMBRIDGE-ZINC03880413