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IBS-ZINC02312604

 MMsINC code: MMs01829843
Type: Neutral
Formula: C19H24NO4P
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)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=74.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.378 g/mol  logS: -2.81241  SlogP: 2.9903  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536386  Sterimol/B1: 3.44608  Sterimol/B2: 3.46559  Sterimol/B3: 3.70026
  Sterimol/B4: 8.76857  Sterimol/L: 19.6154 
 
 Surface and Volume Properties
  Accessible surface: 655.213  Positive charged surface: 400.184  Negative charged surface: 255.029  Volume: 352.125
  Hydrophobic surface: 527.738  Hydrophilic surface: 127.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01829844
IBS-ZINC02312604