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IBS-ZINC04029366

 MMsINC code: MMs01875901
Type: Neutral
Formula: C17H20NO4P
SMILES:   P(O)(=O)(C(NCc1ccccc1)c1ccccc1)CCC(O)=O
InChI:   InChI=1/C17H20NO4P/c19-16(20)11-12-23(21,22)17(15-9-5-2-6-10-15)18-13-14-7-3-1-4-8-14/h1-10,17-18H,11-13H2,(H,19,20)(H,21,22)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.324 g/mol  logS: -2.07287  SlogP: 2.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800393  Sterimol/B1: 3.27516  Sterimol/B2: 3.75722  Sterimol/B3: 3.86694
  Sterimol/B4: 7.22024  Sterimol/L: 16.9225 
 
 Surface and Volume Properties
  Accessible surface: 589.397  Positive charged surface: 335.531  Negative charged surface: 253.866  Volume: 313.625
  Hydrophobic surface: 424.762  Hydrophilic surface: 164.635
 
 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


MMs01875902
IBS-ZINC04029366