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PUBCHEM-ZINC02041004

 MMsINC code: MMs02862994
Type: Neutral
Formula: C18H29NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)CC(CN(CC)CC)(C)C
InChI:   InChI=1/C18H29NO3/c1-5-19(6-2)13-18(3,4)14-22-17(21)16(12-20)15-10-8-7-9-11-15/h7-11,16,20H,5-6,12-14H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -2.65772  SlogP: 2.6737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709596  Sterimol/B1: 2.29054  Sterimol/B2: 2.94033  Sterimol/B3: 4.79476
  Sterimol/B4: 7.24982  Sterimol/L: 17.1671 
 
 Surface and Volume Properties
  Accessible surface: 594.91  Positive charged surface: 416.261  Negative charged surface: 178.65  Volume: 329.5
  Hydrophobic surface: 453.27  Hydrophilic surface: 141.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02862995
PUBCHEM-ZINC02041004