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ENAMINE-ZINC05597617

MMsINC code: MMs01625980

Type: Neutral
Formula: C20H29NO3
SMILES:   O(CCC)c1ccc(cc1OC)\C=C\C(=O)NC1CCCCC1C
InChI:   InChI=1/C20H29NO3/c1-4-13-24-18-11-9-16(14-19(18)23-3)10-12-20(22)21-17-8-6-5-7-15(17)2/h9-12,14-15,17H,4-8,13H2,1-3H3,(H,21,22)/b12-10+/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.456 g/mol  logS: -4.33948  SlogP: 4.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509002  Sterimol/B1: 1.969  Sterimol/B2: 4.3578  Sterimol/B3: 4.52942
  Sterimol/B4: 9.3253  Sterimol/L: 18.4731 
 
 Surface and Volume Properties
  Accessible surface: 660.146  Positive charged surface: 479.055  Negative charged surface: 181.092  Volume: 350.75
  Hydrophobic surface: 572.927  Hydrophilic surface: 87.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.