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NIH-ZINC03875689

 MMsINC code: MMs02525982
Type: Neutral
Formula: C17H25NO3
SMILES:   O(C(=O)C(O)c1ccccc1)C1CC(N(C)C(C1)C)(C)C
InChI:   InChI=1/C17H25NO3/c1-12-10-14(11-17(2,3)18(12)4)21-16(20)15(19)13-8-6-5-7-9-13/h5-9,12,14-15,19H,10-11H2,1-4H3/t12-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -2.99597  SlogP: 2.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302345  Sterimol/B1: 2.16196  Sterimol/B2: 3.00014  Sterimol/B3: 6.134
  Sterimol/B4: 6.26766  Sterimol/L: 12.2394 
 
 Surface and Volume Properties
  Accessible surface: 502.268  Positive charged surface: 342.844  Negative charged surface: 159.424  Volume: 298.25
  Hydrophobic surface: 392.775  Hydrophilic surface: 109.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02525983
NIH-ZINC03875689