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PUBCHEM-ZINC00327695

 MMsINC code: MMs02655602
Type: Neutral
Formula: C17H23N3O4
SMILES:   o1cc(cc1)C(=O)N1CC(CCC1)C(=O)NC1CCCCNC1=O
InChI:   InChI=1/C17H23N3O4/c21-15(19-14-5-1-2-7-18-16(14)22)12-4-3-8-20(10-12)17(23)13-6-9-24-11-13/h6,9,11-12,14H,1-5,7-8,10H2,(H,18,22)(H,19,21)/t12-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=61.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.388 g/mol  logS: -2.43182  SlogP: 0.9167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591437  Sterimol/B1: 3.09468  Sterimol/B2: 4.17793  Sterimol/B3: 4.22498
  Sterimol/B4: 4.68876  Sterimol/L: 18.0554 
 
 Surface and Volume Properties
  Accessible surface: 570.353  Positive charged surface: 373.851  Negative charged surface: 196.503  Volume: 312.125
  Hydrophobic surface: 431.757  Hydrophilic surface: 138.596
 
 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.