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IBS-ZINC00156532

 MMsINC code: MMs01730942
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)C(CO)c1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.50275  SlogP: 1.9309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996371  Sterimol/B1: 3.13254  Sterimol/B2: 3.63265  Sterimol/B3: 4.49562
  Sterimol/B4: 5.68487  Sterimol/L: 15.511 
 
 Surface and Volume Properties
  Accessible surface: 536.806  Positive charged surface: 401.952  Negative charged surface: 134.854  Volume: 289.5
  Hydrophobic surface: 474.662  Hydrophilic surface: 62.144
 
 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


MMs01730943
IBS-ZINC00156532