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CHEMBLOCK-ZINC00034540

 MMsINC code: MMs00486825
Type: Neutral
Formula: C19H23NO3
SMILES:   O(CC)c1cc2c(cc1OCC)CCNC2c1cc(O)ccc1
InChI:   InChI=1/C19H23NO3/c1-3-22-17-11-13-8-9-20-19(14-6-5-7-15(21)10-14)16(13)12-18(17)23-4-2/h5-7,10-12,19-21H,3-4,8-9H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -3.47038  SlogP: 3.52017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114032  Sterimol/B1: 3.83571  Sterimol/B2: 4.20619  Sterimol/B3: 5.96542
  Sterimol/B4: 6.96835  Sterimol/L: 15.0119 
 
 Surface and Volume Properties
  Accessible surface: 577.18  Positive charged surface: 409.969  Negative charged surface: 167.211  Volume: 316.75
  Hydrophobic surface: 456.669  Hydrophilic surface: 120.511
 
 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


MMs00486826
CHEMBLOCK-ZINC00034540