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IBS-ZINC02138388

 MMsINC code: MMs01794324
Type: Neutral
Formula: C12H18NO4P
SMILES:   P(O)(=O)(CCc1ccccc1)CCC(N)C(O)=O
InChI:   InChI=1/C12H18NO4P/c13-11(12(14)15)7-9-18(16,17)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9,13H2,(H,14,15)(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=35.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.253 g/mol  logS: -0.72998  SlogP: 0.23127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498408  Sterimol/B1: 2.45428  Sterimol/B2: 3.34304  Sterimol/B3: 4.45902
  Sterimol/B4: 4.52308  Sterimol/L: 16.7786 
 
 Surface and Volume Properties
  Accessible surface: 516.717  Positive charged surface: 311.219  Negative charged surface: 205.498  Volume: 250.375
  Hydrophobic surface: 304.847  Hydrophilic surface: 211.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01794325
IBS-ZINC02138388