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ENAMINE-ZINC06161067

 MMsINC code: MMs01659105
Type: Neutral
Formula: C17H23N3O4
SMILES:   O(C(=O)C12CC3CC(C1)CC(C2)C3)CCn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C17H23N3O4/c1-11-18-10-15(20(22)23)19(11)2-3-24-16(21)17-7-12-4-13(8-17)6-14(5-12)9-17/h10,12-14H,2-9H2,1H3/t12-,13+,14-,17-

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Potential Energy
Epot(MMFF94)=54.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -4.78293  SlogP: 3.12572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825197  Sterimol/B1: 2.10784  Sterimol/B2: 3.86607  Sterimol/B3: 3.96016
  Sterimol/B4: 7.74729  Sterimol/L: 15.599 
 
 Surface and Volume Properties
  Accessible surface: 563.733  Positive charged surface: 383.249  Negative charged surface: 180.484  Volume: 306.125
  Hydrophobic surface: 449.181  Hydrophilic surface: 114.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.