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MICROSOURCE-ZINC03872542

 MMsINC code: MMs02188179
Type: Neutral
Formula: C17H25NO3
SMILES:   O(C(=O)C(O)c1ccccc1)C1CCC(N(C)C1C)(C)C
InChI:   InChI=1/C17H25NO3/c1-12-14(10-11-17(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)=95.784 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: 0.215171  Sterimol/B1: 2.47749  Sterimol/B2: 2.65698  Sterimol/B3: 5.17194
  Sterimol/B4: 7.0839  Sterimol/L: 12.3872 
 
 Surface and Volume Properties
  Accessible surface: 509.94  Positive charged surface: 337.717  Negative charged surface: 172.224  Volume: 296.125
  Hydrophobic surface: 394.128  Hydrophilic surface: 115.812
 
 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


MMs02188180
MICROSOURCE-ZINC03872542