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ENAMINE-ZINC07002234

 MMsINC code: MMs01718274
Type: Tautomer
Formula: C20H33NO3
SMILES:   O(CC(O)CNC1CCC(O)CC1)c1ccc(cc1C)C(C)(C)C
InChI:   InChI=1/C20H33NO3/c1-14-11-15(20(2,3)4)5-10-19(14)24-13-18(23)12-21-16-6-8-17(22)9-7-16/h5,10-11,16-18,21-23H,6-9,12-13H2,1-4H3/t16-,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.488 g/mol  logS: -3.93309  SlogP: 2.92532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347449  Sterimol/B1: 1.969  Sterimol/B2: 3.3702  Sterimol/B3: 3.86874
  Sterimol/B4: 7.48461  Sterimol/L: 20.1108 
 
 Surface and Volume Properties
  Accessible surface: 657.849  Positive charged surface: 486.172  Negative charged surface: 171.676  Volume: 359
  Hydrophobic surface: 505.007  Hydrophilic surface: 152.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01718273
ENAMINE-ZINC07002234