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ENAMINE-ZINC03419841

 MMsINC code: MMs01431246
Type: Neutral
Formula: C21H24N2O7
SMILES:   O1c2cc(ccc2OC1)CNC(=O)COC(=O)CCN1C(=O)C2C(CCCC2)C1=O
InChI:   InChI=1/C21H24N2O7/c24-18(22-10-13-5-6-16-17(9-13)30-12-29-16)11-28-19(25)7-8-23-20(26)14-3-1-2-4-15(14)21(23)27/h5-6,9,14-15H,1-4,7-8,10-12H2,(H,22,24)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.43 g/mol  logS: -3.47471  SlogP: 1.4064  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0227752  Sterimol/B1: 2.42948  Sterimol/B2: 3.35823  Sterimol/B3: 3.89788
  Sterimol/B4: 5.75902  Sterimol/L: 23.6515 
 
 Surface and Volume Properties
  Accessible surface: 711.52  Positive charged surface: 486.059  Negative charged surface: 225.461  Volume: 375.25
  Hydrophobic surface: 487.854  Hydrophilic surface: 223.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.