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NCID-ZINC05841314

 MMsINC code: MMs02505699
Type: Neutral
Formula: C17H25N3O7
SMILES:   O1CC2OC(N3C=C(C)C(=O)NC3=O)CC2N(O)C1(CCC(OCC)=O)C
InChI:   InChI=1/C17H25N3O7/c1-4-25-14(21)5-6-17(3)20(24)11-7-13(27-12(11)9-26-17)19-8-10(2)15(22)18-16(19)23/h8,11-13,24H,4-7,9H2,1-3H3,(H,18,22,23)/t11-,12-,13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.401 g/mol  logS: -1.76204  SlogP: 0.7065  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11064  Sterimol/B1: 4.03026  Sterimol/B2: 4.17744  Sterimol/B3: 5.01073
  Sterimol/B4: 6.31576  Sterimol/L: 15.5421 
 
 Surface and Volume Properties
  Accessible surface: 603.22  Positive charged surface: 429.367  Negative charged surface: 173.854  Volume: 338.25
  Hydrophobic surface: 408.064  Hydrophilic surface: 195.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.