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IFLAB-ZINC04279116

 MMsINC code: MMs02035273
Type: Neutral
Formula: C18H31NO3
SMILES:   O(CCOCC(O)CNC(C)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H31NO3/c1-14(2)19-12-16(20)13-21-10-11-22-17-8-6-15(7-9-17)18(3,4)5/h6-9,14,16,19-20H,10-13H2,1-5H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -3.8163  SlogP: 2.7384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393455  Sterimol/B1: 2.43557  Sterimol/B2: 2.9414  Sterimol/B3: 4.6615
  Sterimol/B4: 6.12412  Sterimol/L: 20.5205 
 
 Surface and Volume Properties
  Accessible surface: 654.181  Positive charged surface: 483.323  Negative charged surface: 170.858  Volume: 337.375
  Hydrophobic surface: 498.997  Hydrophilic surface: 155.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02035274
IFLAB-ZINC04279116