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IBS-ZINC04090434

 MMsINC code: MMs01880490
Type: Neutral
Formula: C14H21NO4P-
SMILES:   P(O)(=O)(C(N)c1ccccc1)CC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/p-1/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=16.3801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.299 g/mol  logS: -2.23727  SlogP: 0.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934515  Sterimol/B1: 2.10735  Sterimol/B2: 2.91525  Sterimol/B3: 5.32348
  Sterimol/B4: 5.67924  Sterimol/L: 16.6194 
 
 Surface and Volume Properties
  Accessible surface: 527.448  Positive charged surface: 307.239  Negative charged surface: 220.209  Volume: 283.5
  Hydrophobic surface: 343.495  Hydrophilic surface: 183.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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.