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ENAMINE-ZINC05938149

 MMsINC code: MMs01647175
Type: Neutral
Formula: C23H29NO6
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)COc1ccc(cc1OC)C
InChI:   InChI=1/C23H29NO6/c1-15-7-8-21(22(10-15)27-4)29-14-23(26)30-13-20(25)19-11-16(2)24(17(19)3)12-18-6-5-9-28-18/h7-8,10-11,18H,5-6,9,12-14H2,1-4H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.486 g/mol  logS: -4.12601  SlogP: 3.67226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0215169  Sterimol/B1: 2.69441  Sterimol/B2: 3.76472  Sterimol/B3: 4.19415
  Sterimol/B4: 7.32894  Sterimol/L: 22.9001 
 
 Surface and Volume Properties
  Accessible surface: 753.049  Positive charged surface: 535.636  Negative charged surface: 217.413  Volume: 405.75
  Hydrophobic surface: 653.887  Hydrophilic surface: 99.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.