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PUBCHEM-ZINC02047678

 MMsINC code: MMs02865509
Type: Neutral
Formula: C9H21NO7P2
SMILES:   P(OCCN(CCC=C(C)C)C)(OP(O)(O)=O)(O)=O
InChI:   InChI=1/C9H21NO7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5H,4,6-8H2,1-3H3,(H,14,15)(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=-91.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.215 g/mol  logS: -0.21345  SlogP: -0.6396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810657  Sterimol/B1: 3.13693  Sterimol/B2: 3.51085  Sterimol/B3: 3.75125
  Sterimol/B4: 7.12877  Sterimol/L: 16.1698 
 
 Surface and Volume Properties
  Accessible surface: 575.166  Positive charged surface: 372.314  Negative charged surface: 202.852  Volume: 270
  Hydrophobic surface: 324.264  Hydrophilic surface: 250.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02865510
PUBCHEM-ZINC02047678