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PUBCHEM-ZINC03632464

 MMsINC code: MMs03028195
Type: Neutral
Formula: C20H23NO3
SMILES:   O(C)c1cc2C3N(CCc2cc1OC)Cc1cc(OC)ccc1C3
InChI:   InChI=1/C20H23NO3/c1-22-16-5-4-13-9-18-17-11-20(24-3)19(23-2)10-14(17)6-7-21(18)12-15(13)8-16/h4-5,8,10-11,18H,6-7,9,12H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.54311  SlogP: 3.72974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345807  Sterimol/B1: 2.76618  Sterimol/B2: 3.50552  Sterimol/B3: 5.57721
  Sterimol/B4: 5.8184  Sterimol/L: 18.5378 
 
 Surface and Volume Properties
  Accessible surface: 582.485  Positive charged surface: 471.001  Negative charged surface: 111.484  Volume: 320.625
  Hydrophobic surface: 547.676  Hydrophilic surface: 34.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03028196
PUBCHEM-ZINC03632464