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PUBCHEM-ZINC06615765

 MMsINC code: MMs03821005
Type: Neutral
Formula: C20H30N2O4
SMILES:   OCC(NC(=O)C(CC=C)CC(=O)NC(Cc1ccccc1)CO)(C)C
InChI:   InChI=1/C20H30N2O4/c1-4-8-16(19(26)22-20(2,3)14-24)12-18(25)21-17(13-23)11-15-9-6-5-7-10-15/h4-7,9-10,16-17,23-24H,1,8,11-14H2,2-3H3,(H,21,25)(H,22,26)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.47 g/mol  logS: -2.65784  SlogP: 1.17567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974598  Sterimol/B1: 2.59166  Sterimol/B2: 4.53131  Sterimol/B3: 5.52368
  Sterimol/B4: 8.15398  Sterimol/L: 16.6213 
 
 Surface and Volume Properties
  Accessible surface: 665.256  Positive charged surface: 456.123  Negative charged surface: 209.133  Volume: 371
  Hydrophobic surface: 459.95  Hydrophilic surface: 205.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.