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PUBCHEM-ZINC02009364

 MMsINC code: MMs02848232
Type: Neutral
Formula: C16H26N2O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)CCNC(=O)C
InChI:   InChI=1/C16H26N2O3/c1-12(2)18-10-15(20)11-21-16-6-4-14(5-7-16)8-9-17-13(3)19/h4-7,12,15,18,20H,8-11H2,1-3H3,(H,17,19)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.395 g/mol  logS: -1.86904  SlogP: 1.10287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307085  Sterimol/B1: 2.16759  Sterimol/B2: 3.17202  Sterimol/B3: 4.89495
  Sterimol/B4: 5.18765  Sterimol/L: 20.9163 
 
 Surface and Volume Properties
  Accessible surface: 616.531  Positive charged surface: 426.971  Negative charged surface: 189.56  Volume: 307.875
  Hydrophobic surface: 457.058  Hydrophilic surface: 159.473
 
 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


MMs02848233
PUBCHEM-ZINC02009364