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ENAMINE-ZINC06552536

 MMsINC code: MMs01672352
Type: Neutral
Formula: C17H27NO4
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C17H27NO4/c1-4-6-13-7-8-16(17(9-13)21-3)22-12-15(20)10-18-14(5-2)11-19/h4,6-9,14-15,18-20H,5,10-12H2,1-3H3/b6-4+/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.80357  SlogP: 1.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489361  Sterimol/B1: 2.13881  Sterimol/B2: 5.29081  Sterimol/B3: 5.95049
  Sterimol/B4: 6.38971  Sterimol/L: 18.5234 
 
 Surface and Volume Properties
  Accessible surface: 634.08  Positive charged surface: 473.164  Negative charged surface: 160.916  Volume: 321.5
  Hydrophobic surface: 490.074  Hydrophilic surface: 144.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01672353
ENAMINE-ZINC06552536