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PUBCHEM-ZINC06363545

 MMsINC code: MMs03687733
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)C)C1CC2N(C(CC2)C1C(O)c1ccccc1)C
InChI:   InChI=1/C17H23NO3/c1-11(19)21-15-10-13-8-9-14(18(13)2)16(15)17(20)12-6-4-3-5-7-12/h3-7,13-17,20H,8-10H2,1-2H3/t13-,14+,15+,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -2.44864  SlogP: 2.2299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15723  Sterimol/B1: 2.61047  Sterimol/B2: 2.70379  Sterimol/B3: 5.02684
  Sterimol/B4: 6.99322  Sterimol/L: 14.263 
 
 Surface and Volume Properties
  Accessible surface: 497.401  Positive charged surface: 328.946  Negative charged surface: 168.455  Volume: 289.375
  Hydrophobic surface: 430.819  Hydrophilic surface: 66.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03687734
PUBCHEM-ZINC06363545