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CHEMDIV-ZINC03655837

 MMsINC code: MMs00914980
Type: Neutral
Formula: C21H26N2O5
SMILES:   o1cccc1CNCC(O)COc1cc2c(n(C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C21H26N2O5/c1-4-26-21(25)20-14(2)23(3)19-8-7-16(10-18(19)20)28-13-15(24)11-22-12-17-6-5-9-27-17/h5-10,15,22,24H,4,11-13H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.448 g/mol  logS: -3.72537  SlogP: 3.41152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249678  Sterimol/B1: 2.40345  Sterimol/B2: 2.47093  Sterimol/B3: 4.68543
  Sterimol/B4: 10.1418  Sterimol/L: 20.4068 
 
 Surface and Volume Properties
  Accessible surface: 731.577  Positive charged surface: 470.445  Negative charged surface: 255.379  Volume: 377.25
  Hydrophobic surface: 588.211  Hydrophilic surface: 143.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00914981
CHEMDIV-ZINC03655837