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PUBCHEM-ZINC01997648

 MMsINC code: MMs02840208
Type: Neutral
Formula: C18H29NO3
SMILES:   O(CC)c1ccc(cc1)C(OCC(CN(CC)CC)(C)C)=O
InChI:   InChI=1/C18H29NO3/c1-6-19(7-2)13-18(4,5)14-22-17(20)15-9-11-16(12-10-15)21-8-3/h9-12H,6-8,13-14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.434 g/mol  logS: -3.30182  SlogP: 3.6101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520103  Sterimol/B1: 2.16973  Sterimol/B2: 3.77776  Sterimol/B3: 5.58752
  Sterimol/B4: 5.60501  Sterimol/L: 18.2431 
 
 Surface and Volume Properties
  Accessible surface: 604.432  Positive charged surface: 417.77  Negative charged surface: 186.662  Volume: 333
  Hydrophobic surface: 468.151  Hydrophilic surface: 136.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02840209
PUBCHEM-ZINC01997648