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PUBCHEM-ZINC02001876

 MMsINC code: MMs02843914
Type: Neutral
Formula: C17H28N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCCNC(=O)C
InChI:   InChI=1/C17H28N2O3/c1-13(2)19-11-16(21)12-22-17-8-6-15(7-9-17)5-4-10-18-14(3)20/h6-9,13,16,19,21H,4-5,10-12H2,1-3H3,(H,18,20)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.422 g/mol  logS: -2.07081  SlogP: 1.49297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281792  Sterimol/B1: 3.07131  Sterimol/B2: 4.15411  Sterimol/B3: 4.1881
  Sterimol/B4: 4.56939  Sterimol/L: 22.1577 
 
 Surface and Volume Properties
  Accessible surface: 656.652  Positive charged surface: 461.054  Negative charged surface: 195.598  Volume: 328.5
  Hydrophobic surface: 493.264  Hydrophilic surface: 163.388
 
 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


MMs02843915
PUBCHEM-ZINC02001876