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NCID-ZINC01665866

 MMsINC code: MMs02302013
Type: Neutral
Formula: C20H25NO4
SMILES:   O(C)c1ccc(cc1)C(N(CCO)CC)C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C20H25NO4/c1-4-21(13-14-22)19(15-5-9-17(24-2)10-6-15)20(23)16-7-11-18(25-3)12-8-16/h5-12,19,22H,4,13-14H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=300.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.58101  SlogP: 3.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29666  Sterimol/B1: 2.3271  Sterimol/B2: 3.88733  Sterimol/B3: 6.80358
  Sterimol/B4: 8.17659  Sterimol/L: 14.3269 
 
 Surface and Volume Properties
  Accessible surface: 586.602  Positive charged surface: 456.454  Negative charged surface: 130.148  Volume: 336
  Hydrophobic surface: 492.874  Hydrophilic surface: 93.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02302014
NCID-ZINC01665866