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ENAMINE-ZINC02639147

 MMsINC code: MMs01267879
Type: Neutral
Formula: C20H33NO2
SMILES:   O(CC(O)CNC1CCCCCCC1)c1c(C)c(ccc1C)C
InChI:   InChI=1/C20H33NO2/c1-15-11-12-16(2)20(17(15)3)23-14-19(22)13-21-18-9-7-5-4-6-8-10-18/h11-12,18-19,21-22H,4-10,13-14H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.489 g/mol  logS: -4.2961  SlogP: 4.05406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595346  Sterimol/B1: 2.28193  Sterimol/B2: 3.74827  Sterimol/B3: 3.96035
  Sterimol/B4: 7.41017  Sterimol/L: 17.1209 
 
 Surface and Volume Properties
  Accessible surface: 621.675  Positive charged surface: 438.424  Negative charged surface: 183.251  Volume: 346.875
  Hydrophobic surface: 568.579  Hydrophilic surface: 53.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01267880
ENAMINE-ZINC02639147