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COMGENEX-ZINC06683454

 MMsINC code: MMs01181627
Type: Neutral
Formula: C20H26N2O5
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccc(cc1)C#N)(CC2O)C(=O)NCC
InChI:   InChI=1/C20H26N2O5/c1-4-22-18(24)20(25-12-14-7-5-13(11-21)6-8-14)9-15(23)17-16(10-20)26-19(2,3)27-17/h5-8,15-17,23H,4,9-10,12H2,1-3H3,(H,22,24)/t15-,16-,17+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=97.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.84613  SlogP: 1.89098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246023  Sterimol/B1: 3.17821  Sterimol/B2: 4.43843  Sterimol/B3: 6.08075
  Sterimol/B4: 9.6182  Sterimol/L: 14.2908 
 
 Surface and Volume Properties
  Accessible surface: 603.961  Positive charged surface: 386.49  Negative charged surface: 217.471  Volume: 359.125
  Hydrophobic surface: 377.719  Hydrophilic surface: 226.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.