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CHEMDIV-ZINC04010798

 MMsINC code: MMs00922772
Type: Neutral
Formula: C19H31NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C19H31NO3/c1-14-10-20(11-15(2)23-14)12-17(21)13-22-18-8-6-16(7-9-18)19(3,4)5/h6-9,14-15,17,21H,10-13H2,1-5H3/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.461 g/mol  logS: -4.09609  SlogP: 2.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036155  Sterimol/B1: 2.42056  Sterimol/B2: 3.50055  Sterimol/B3: 3.79975
  Sterimol/B4: 6.88459  Sterimol/L: 19.3457 
 
 Surface and Volume Properties
  Accessible surface: 640.964  Positive charged surface: 460.647  Negative charged surface: 180.317  Volume: 342.25
  Hydrophobic surface: 487.571  Hydrophilic surface: 153.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00922773
CHEMDIV-ZINC04010798