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PUBCHEM-ZINC05133444

 MMsINC code: MMs03208362
Type: Neutral
Formula: C11H20N3O2PS
SMILES:   S=P(NC1CCC(CC1)C(O)=O)(N1CC1)N1CC1
InChI:   InChI=1/C11H20N3O2PS/c15-11(16)9-1-3-10(4-2-9)12-17(18,13-5-6-13)14-7-8-14/h9-10H,1-8H2,(H,12,18)(H,15,16)/t9-,10-

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Potential Energy
Epot(MMFF94)=71.9716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.34 g/mol  logS: -0.60449  SlogP: 1.0751  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113708  Sterimol/B1: 3.26919  Sterimol/B2: 3.30783  Sterimol/B3: 3.40886
  Sterimol/B4: 6.26034  Sterimol/L: 13.5204 
 
 Surface and Volume Properties
  Accessible surface: 473.844  Positive charged surface: 278.776  Negative charged surface: 195.068  Volume: 261
  Hydrophobic surface: 310.019  Hydrophilic surface: 163.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03208363
PUBCHEM-ZINC05133444