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PUBCHEM-ZINC06020667

 MMsINC code: MMs03495779
Type: Neutral
Formula: C19H25NO3
SMILES:   O(C)c1cc(ccc1O)CCNC(CCc1ccc(O)cc1)C
InChI:   InChI=1/C19H25NO3/c1-14(3-4-15-5-8-17(21)9-6-15)20-12-11-16-7-10-18(22)19(13-16)23-2/h5-10,13-14,20-22H,3-4,11-12H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -2.87168  SlogP: 3.25974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502447  Sterimol/B1: 2.00933  Sterimol/B2: 2.99714  Sterimol/B3: 4.60914
  Sterimol/B4: 7.78927  Sterimol/L: 18.9565 
 
 Surface and Volume Properties
  Accessible surface: 623.916  Positive charged surface: 434.052  Negative charged surface: 189.864  Volume: 329
  Hydrophobic surface: 486.013  Hydrophilic surface: 137.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03495780
PUBCHEM-ZINC06020667