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ENAMINE-ZINC03240201

 MMsINC code: MMs01324310
Type: Neutral
Formula: C19H27NO3
SMILES:   O(C(=O)c1ccc(cc1)CC)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C19H27NO3/c1-4-15-8-10-16(11-9-15)19(22)23-12-18(21)20-17-7-5-6-13(2)14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t13-,14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.429 g/mol  logS: -5.11645  SlogP: 3.34667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291832  Sterimol/B1: 2.76975  Sterimol/B2: 2.87571  Sterimol/B3: 4.16162
  Sterimol/B4: 5.74247  Sterimol/L: 20.0274 
 
 Surface and Volume Properties
  Accessible surface: 621.285  Positive charged surface: 420.166  Negative charged surface: 201.119  Volume: 329.5
  Hydrophobic surface: 485.784  Hydrophilic surface: 135.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.