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IFLAB-ZINC04279130

 MMsINC code: MMs02035301
Type: Neutral
Formula: C17H29NO3
SMILES:   O(CCOCC(O)CNC(CC)C)c1ccc(cc1)CC
InChI:   InChI=1/C17H29NO3/c1-4-14(3)18-12-16(19)13-20-10-11-21-17-8-6-15(5-2)7-9-17/h6-9,14,16,18-19H,4-5,10-13H2,1-3H3/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -2.98763  SlogP: 2.39337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467535  Sterimol/B1: 3.28714  Sterimol/B2: 3.6648  Sterimol/B3: 4.6059
  Sterimol/B4: 5.1722  Sterimol/L: 20.8134 
 
 Surface and Volume Properties
  Accessible surface: 646.074  Positive charged surface: 475.609  Negative charged surface: 170.465  Volume: 321.875
  Hydrophobic surface: 521.781  Hydrophilic surface: 124.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02035302
IFLAB-ZINC04279130