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IBS-ZINC00524332

 MMsINC code: MMs01746010
Type: Neutral
Formula: C14H18NO2P
SMILES:   P(OCC)(=O)(C1(CCCC1)C#N)c1ccccc1
InChI:   InChI=1/C14H18NO2P/c1-2-17-18(16,13-8-4-3-5-9-13)14(12-15)10-6-7-11-14/h3-5,8-9H,2,6-7,10-11H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.277 g/mol  logS: -2.84118  SlogP: 2.39268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174882  Sterimol/B1: 2.09653  Sterimol/B2: 3.89511  Sterimol/B3: 4.81773
  Sterimol/B4: 9.1236  Sterimol/L: 12.353 
 
 Surface and Volume Properties
  Accessible surface: 486.31  Positive charged surface: 290.074  Negative charged surface: 196.235  Volume: 259.625
  Hydrophobic surface: 393.64  Hydrophilic surface: 92.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.