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PUBCHEM-ZINC02880048

 MMsINC code: MMs02952047
Type: Neutral
Formula: C19H25NO3
SMILES:   O(Cc1ccccc1)c1ccccc1OCCCNCC(O)C
InChI:   InChI=1/C19H25NO3/c1-16(21)14-20-12-7-13-22-18-10-5-6-11-19(18)23-15-17-8-3-2-4-9-17/h2-6,8-11,16,20-21H,7,12-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.34692  SlogP: 3.2713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359576  Sterimol/B1: 3.56952  Sterimol/B2: 3.69778  Sterimol/B3: 5.59371
  Sterimol/B4: 7.9097  Sterimol/L: 17.3213 
 
 Surface and Volume Properties
  Accessible surface: 656.939  Positive charged surface: 444.482  Negative charged surface: 212.457  Volume: 330.5
  Hydrophobic surface: 559.452  Hydrophilic surface: 97.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02952048
PUBCHEM-ZINC02880048