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FDA-ZINC01530570

 MMsINC code: MMs01725463
Type: Neutral
Formula: C18H31NO4
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1)COCCOC(C)C
InChI:   InChI=1/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.449 g/mol  logS: -2.56734  SlogP: 2.6323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290217  Sterimol/B1: 3.02237  Sterimol/B2: 4.16816  Sterimol/B3: 5.01655
  Sterimol/B4: 5.44988  Sterimol/L: 20.9664 
 
 Surface and Volume Properties
  Accessible surface: 701.32  Positive charged surface: 516.897  Negative charged surface: 184.423  Volume: 348.875
  Hydrophobic surface: 539.402  Hydrophilic surface: 161.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725464
FDA-ZINC01530570