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FDA-ZINC01530569

 MMsINC code: MMs01725461
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8936 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: 0.0256554  Sterimol/B1: 3.17931  Sterimol/B2: 3.7928  Sterimol/B3: 4.69333
  Sterimol/B4: 5.8363  Sterimol/L: 20.79 
 
 Surface and Volume Properties
  Accessible surface: 705.429  Positive charged surface: 521.615  Negative charged surface: 183.813  Volume: 348.375
  Hydrophobic surface: 546.875  Hydrophilic surface: 158.554
 
 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


MMs01725462
FDA-ZINC01530569