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PEPTECH-ZINC04241058

MMsINC code: MMs02617070

Type: Neutral
Formula: C17H22N2O6
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1(Cc1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C17H22N2O6/c1-16(2,3)25-15(22)18-9-5-8-17(18,14(20)21)11-12-6-4-7-13(10-12)19(23)24/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.4499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.371 g/mol  logS: -3.88339  SlogP: 2.99157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18705  Sterimol/B1: 3.13288  Sterimol/B2: 4.7108  Sterimol/B3: 5.17669
  Sterimol/B4: 7.29255  Sterimol/L: 13.3282 
 
 Surface and Volume Properties
  Accessible surface: 533.027  Positive charged surface: 315.064  Negative charged surface: 217.964  Volume: 318
  Hydrophobic surface: 340.579  Hydrophilic surface: 192.448
 
 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


MMs02617071
PEPTECH-ZINC04241058