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PUBCHEM-ZINC00005978

 MMsINC code: MMs02626165
Type: Neutral
Formula: C19H24N2O4
SMILES:   Oc1cc(ccc1O)C(O)CNC(CCc1ccc(cc1)C(=O)N)C
InChI:   InChI=1/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)/t12-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.411 g/mol  logS: -2.80941  SlogP: 1.93647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550704  Sterimol/B1: 2.19561  Sterimol/B2: 3.3241  Sterimol/B3: 4.02151
  Sterimol/B4: 6.94866  Sterimol/L: 20.1868 
 
 Surface and Volume Properties
  Accessible surface: 638.317  Positive charged surface: 402.764  Negative charged surface: 235.553  Volume: 338
  Hydrophobic surface: 366.999  Hydrophilic surface: 271.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02626166
PUBCHEM-ZINC00005978