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ENAMINE-ZINC03253471

 MMsINC code: MMs01332104
Type: Tautomer
Formula: C19H29NO3
SMILES:   O(CC(O)CN1CCCCC1C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C19H29NO3/c1-4-7-16-9-10-18(19(12-16)22-3)23-14-17(21)13-20-11-6-5-8-15(20)2/h4,9-10,12,15,17,21H,1,5-8,11,13-14H2,2-3H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.73396  SlogP: 3.03777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532268  Sterimol/B1: 2.31146  Sterimol/B2: 2.40909  Sterimol/B3: 5.26713
  Sterimol/B4: 7.57562  Sterimol/L: 18.8152 
 
 Surface and Volume Properties
  Accessible surface: 633.597  Positive charged surface: 482.699  Negative charged surface: 150.898  Volume: 337.375
  Hydrophobic surface: 516.551  Hydrophilic surface: 117.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01332103
ENAMINE-ZINC03253471