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ENAMINE-ZINC02628421

 MMsINC code: MMs01260524
Type: Tautomer
Formula: C20H29NO3
SMILES:   O(CC(O)CNCCC=1CCCCC=1)c1ccc(cc1)C(=O)CC
InChI:   InChI=1/C20H29NO3/c1-2-20(23)17-8-10-19(11-9-17)24-15-18(22)14-21-13-12-16-6-4-3-5-7-16/h6,8-11,18,21-22H,2-5,7,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -3.48105  SlogP: 3.4991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235459  Sterimol/B1: 2.54046  Sterimol/B2: 3.22543  Sterimol/B3: 3.67071
  Sterimol/B4: 6.68823  Sterimol/L: 21.9095 
 
 Surface and Volume Properties
  Accessible surface: 668.271  Positive charged surface: 483.428  Negative charged surface: 184.842  Volume: 351.25
  Hydrophobic surface: 540.402  Hydrophilic surface: 127.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01260523
ENAMINE-ZINC02628421