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NCID-ZINC01724240

 MMsINC code: MMs02348253
Type: Neutral
Formula: C18H31NO3
SMILES:   Oc1ccc(cc1CN(CC(O)C)CC(O)C)C(CC)(C)C
InChI:   InChI=1/C18H31NO3/c1-6-18(4,5)16-7-8-17(22)15(9-16)12-19(10-13(2)20)11-14(3)21/h7-9,13-14,20-22H,6,10-12H2,1-5H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -3.67852  SlogP: 2.9098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14845  Sterimol/B1: 3.57538  Sterimol/B2: 3.98644  Sterimol/B3: 4.51782
  Sterimol/B4: 6.01544  Sterimol/L: 15.5076 
 
 Surface and Volume Properties
  Accessible surface: 559.998  Positive charged surface: 411.095  Negative charged surface: 148.904  Volume: 331.125
  Hydrophobic surface: 363.733  Hydrophilic surface: 196.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02348254
NCID-ZINC01724240