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CHEMDIV-ZINC04892247

 MMsINC code: MMs00961691
Type: Neutral
Formula: C21H30N2O4
SMILES:   O(C)c1cc(ccc1OC)CCN1C(CCC1=O)(C(=O)NC1CCCC1)C
InChI:   InChI=1/C21H30N2O4/c1-21(20(25)22-16-6-4-5-7-16)12-10-19(24)23(21)13-11-15-8-9-17(26-2)18(14-15)27-3/h8-9,14,16H,4-7,10-13H2,1-3H3,(H,22,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.481 g/mol  logS: -3.27548  SlogP: 2.68617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201672  Sterimol/B1: 2.28474  Sterimol/B2: 3.14265  Sterimol/B3: 7.52119
  Sterimol/B4: 8.19476  Sterimol/L: 16.2222 
 
 Surface and Volume Properties
  Accessible surface: 656.971  Positive charged surface: 479.675  Negative charged surface: 177.296  Volume: 373.5
  Hydrophobic surface: 569.082  Hydrophilic surface: 87.889
 
 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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Ions/Tautomers related molecules: no related molecules available.