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IBS-ZINC02376071

 MMsINC code: MMs01847102
Type: Neutral
Formula: C18H24NO3P
SMILES:   P(OCCC)(=O)(C(O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H24NO3P/c1-4-14-22-23(21,18(20)15-8-6-5-7-9-15)17-12-10-16(11-13-17)19(2)3/h5-13,18,20H,4,14H2,1-3H3/t18-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=100.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -3.08316  SlogP: 2.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949091  Sterimol/B1: 2.32322  Sterimol/B2: 2.90198  Sterimol/B3: 4.51864
  Sterimol/B4: 9.26907  Sterimol/L: 16.6916 
 
 Surface and Volume Properties
  Accessible surface: 591.513  Positive charged surface: 415.971  Negative charged surface: 175.541  Volume: 331.875
  Hydrophobic surface: 518.675  Hydrophilic surface: 72.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.