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ENAMINE-ZINC07015543

 MMsINC code: MMs01720674
Type: Tautomer
Formula: C20H31NO3
SMILES:   O(CC(O)CN(C)C1CCCCC1)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C20H31NO3/c1-4-8-16-11-12-19(20(13-16)23-3)24-15-18(22)14-21(2)17-9-6-5-7-10-17/h4,8,11-13,17-18,22H,5-7,9-10,14-15H2,1-3H3/b8-4+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.472 g/mol  logS: -4.07922  SlogP: 3.7325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272704  Sterimol/B1: 2.57158  Sterimol/B2: 3.35627  Sterimol/B3: 3.52927
  Sterimol/B4: 9.03207  Sterimol/L: 19.7537 
 
 Surface and Volume Properties
  Accessible surface: 661.11  Positive charged surface: 505.3  Negative charged surface: 155.809  Volume: 352.5
  Hydrophobic surface: 590.18  Hydrophilic surface: 70.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01720673
ENAMINE-ZINC07015543