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IBS-ZINC02312604

 MMsINC code: MMs01829844
Type: Ionized
Formula: C19H23NO4P-
SMILES:   P(=O)([O-])(C(NCc1ccccc1)c1ccccc1)CCC(OCC)=O
InChI:   InChI=1/C19H24NO4P/c1-2-24-18(21)13-14-25(22,23)19(17-11-7-4-8-12-17)20-15-16-9-5-3-6-10-16/h3-12,19-20H,2,13-15H2,1H3,(H,22,23)/p-1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=61.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.37 g/mol  logS: -2.88393  SlogP: 2.3583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.072788  Sterimol/B1: 2.48111  Sterimol/B2: 3.60003  Sterimol/B3: 4.14249
  Sterimol/B4: 8.96922  Sterimol/L: 19.6649 
 
 Surface and Volume Properties
  Accessible surface: 659.174  Positive charged surface: 398.599  Negative charged surface: 260.575  Volume: 348.375
  Hydrophobic surface: 533.844  Hydrophilic surface: 125.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01829843
IBS-ZINC02312604