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IBS-ZINC02371624

 MMsINC code: MMs01846008
Type: Neutral
Formula: C21H28NO3P
SMILES:   P(OC1CCCCC1)(=O)(C(O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C21H28NO3P/c1-22(2)18-13-15-20(16-14-18)26(24,25-19-11-7-4-8-12-19)21(23)17-9-5-3-6-10-17/h3,5-6,9-10,13-16,19,21,23H,4,7-8,11-12H2,1-2H3/t21-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=101.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.433 g/mol  logS: -4.02532  SlogP: 3.7217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111629  Sterimol/B1: 2.67597  Sterimol/B2: 4.8564  Sterimol/B3: 5.36688
  Sterimol/B4: 7.02788  Sterimol/L: 16.6271 
 
 Surface and Volume Properties
  Accessible surface: 640.747  Positive charged surface: 461.07  Negative charged surface: 179.676  Volume: 374.5
  Hydrophobic surface: 593.333  Hydrophilic surface: 47.414
 
 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.