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ENAMINE-ZINC04821901

 MMsINC code: MMs01553176
Type: Neutral
Formula: C21H29NO5
SMILES:   O(C)c1cc(OC)ccc1\C=C\C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C21H29NO5/c1-14-6-5-7-18(15(14)2)22-20(23)13-27-21(24)11-9-16-8-10-17(25-3)12-19(16)26-4/h8-12,14-15,18H,5-7,13H2,1-4H3,(H,22,23)/b11-9+/t14-,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.465 g/mol  logS: -4.73389  SlogP: 3.2011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192263  Sterimol/B1: 2.47427  Sterimol/B2: 4.96506  Sterimol/B3: 5.19287
  Sterimol/B4: 5.48084  Sterimol/L: 21.6512 
 
 Surface and Volume Properties
  Accessible surface: 689.759  Positive charged surface: 501.667  Negative charged surface: 188.092  Volume: 372.375
  Hydrophobic surface: 555.297  Hydrophilic surface: 134.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.