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PUBCHEM-ZINC01996245

 MMsINC code: MMs02839333
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C(CN(C)C)c1ccccc1)C(=O)C(O)c1ccccc1
InChI:   InChI=1/C18H21NO3/c1-19(2)13-16(14-9-5-3-6-10-14)22-18(21)17(20)15-11-7-4-8-12-15/h3-12,16-17,20H,13H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.22986  SlogP: 2.7571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208834  Sterimol/B1: 2.1095  Sterimol/B2: 4.30441  Sterimol/B3: 4.46077
  Sterimol/B4: 8.23851  Sterimol/L: 13.9829 
 
 Surface and Volume Properties
  Accessible surface: 543.46  Positive charged surface: 363.277  Negative charged surface: 180.184  Volume: 303.625
  Hydrophobic surface: 483.466  Hydrophilic surface: 59.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02839334
PUBCHEM-ZINC01996245