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CHEMBLOCK-ZINC00034540

 MMsINC code: MMs00486826
Type: Ionized
Formula: C19H24NO3+
SMILES:   O(CC)c1cc2c(cc1OCC)CC[NH2+]C2c1cc(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/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.405 g/mol  logS: -3.44599  SlogP: 2.49397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101418  Sterimol/B1: 3.96641  Sterimol/B2: 4.04583  Sterimol/B3: 5.87621
  Sterimol/B4: 6.95648  Sterimol/L: 15.8414 
 
 Surface and Volume Properties
  Accessible surface: 604.272  Positive charged surface: 453.717  Negative charged surface: 150.555  Volume: 322.375
  Hydrophobic surface: 470.327  Hydrophilic surface: 133.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00486825
CHEMBLOCK-ZINC00034540