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ASINEX-ZINC00174810

 MMsINC code: MMs00084447
Type: Neutral
Formula: C17H23NO3
SMILES:   O(C(=O)c1ccc(OCC)cc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C17H23NO3/c1-3-20-15-8-4-12(5-9-15)17(19)21-16-10-13-6-7-14(11-16)18(13)2/h4-5,8-9,13-14,16H,3,6-7,10-11H2,1-2H3/t13-,14+,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.14685  SlogP: 2.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400832  Sterimol/B1: 2.83405  Sterimol/B2: 3.46355  Sterimol/B3: 3.59759
  Sterimol/B4: 5.21793  Sterimol/L: 17.815 
 
 Surface and Volume Properties
  Accessible surface: 558.837  Positive charged surface: 407.248  Negative charged surface: 151.589  Volume: 293.625
  Hydrophobic surface: 498.277  Hydrophilic surface: 60.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00084448
ASINEX-ZINC00174810