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PUBCHEM-ZINC02020851

 MMsINC code: MMs02856193
Type: Neutral
Formula: C14H22N2O3
SMILES:   O(C(=O)c1ccc(NCCCC)cc1)CC(O)CN
InChI:   InChI=1/C14H22N2O3/c1-2-3-8-16-12-6-4-11(5-7-12)14(18)19-10-13(17)9-15/h4-7,13,16-17H,2-3,8-10,15H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -2.09609  SlogP: 1.375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163151  Sterimol/B1: 2.48468  Sterimol/B2: 2.74267  Sterimol/B3: 3.34092
  Sterimol/B4: 6.23631  Sterimol/L: 19.2816 
 
 Surface and Volume Properties
  Accessible surface: 565.514  Positive charged surface: 410.935  Negative charged surface: 154.579  Volume: 275.625
  Hydrophobic surface: 376.189  Hydrophilic surface: 189.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02856194
PUBCHEM-ZINC02020851