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IBS-ZINC02139791

 MMsINC code: MMs01794629
Type: Neutral
Formula: C14H22NO4P
SMILES:   P(O)(=O)(CCc1ccccc1)CCCCC(N)C(O)=O
InChI:   InChI=1/C14H22NO4P/c15-13(14(16)17)8-4-5-10-20(18,19)11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,15H2,(H,16,17)(H,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -1.13352  SlogP: 1.01147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442294  Sterimol/B1: 2.33748  Sterimol/B2: 3.59437  Sterimol/B3: 3.6389
  Sterimol/B4: 4.77741  Sterimol/L: 19.0302 
 
 Surface and Volume Properties
  Accessible surface: 581.106  Positive charged surface: 367.665  Negative charged surface: 213.44  Volume: 288
  Hydrophobic surface: 368.495  Hydrophilic surface: 212.611
 
 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


MMs01794630
IBS-ZINC02139791