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PUBCHEM-ZINC05247160

 MMsINC code: MMs03227447
Type: Neutral
Formula: C19H29NO3
SMILES:   O1CC(CN(CC)CC)C(OC(=O)c2ccccc2)CC1(C)C
InChI:   InChI=1/C19H29NO3/c1-5-20(6-2)13-16-14-22-19(3,4)12-17(16)23-18(21)15-10-8-7-9-11-15/h7-11,16-17H,5-6,12-14H2,1-4H3/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.54292  SlogP: 3.3689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166354  Sterimol/B1: 3.88687  Sterimol/B2: 4.06656  Sterimol/B3: 4.64455
  Sterimol/B4: 7.04761  Sterimol/L: 15.2723 
 
 Surface and Volume Properties
  Accessible surface: 579.823  Positive charged surface: 394.312  Negative charged surface: 185.511  Volume: 336.375
  Hydrophobic surface: 473.782  Hydrophilic surface: 106.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03227448
PUBCHEM-ZINC05247160