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PUBCHEM-ZINC05459512

 MMsINC code: MMs03276105
Type: Neutral
Formula: C18H25N3O6
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C)Cc1ccc([N+](=O)[O-])cc1)C(C)C)CC
InChI:   InChI=1/C18H25N3O6/c1-5-27-18(24)16(11(2)3)20-17(23)15(19-12(4)22)10-13-6-8-14(9-7-13)21(25)26/h6-9,11,15-16H,5,10H2,1-4H3,(H,19,22)(H,20,23)/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.413 g/mol  logS: -4.02877  SlogP: 1.34587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760068  Sterimol/B1: 2.72297  Sterimol/B2: 4.50217  Sterimol/B3: 5.6584
  Sterimol/B4: 6.81961  Sterimol/L: 19.1295 
 
 Surface and Volume Properties
  Accessible surface: 644.724  Positive charged surface: 373.93  Negative charged surface: 270.794  Volume: 355
  Hydrophobic surface: 414.616  Hydrophilic surface: 230.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.