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IFLAB-ZINC02476186

 MMsINC code: MMs01991854
Type: Neutral
Formula: C15H25NO3
SMILES:   O(CC(O)CNC(CO)(C)C)c1ccc(cc1C)C
InChI:   InChI=1/C15H25NO3/c1-11-5-6-14(12(2)7-11)19-9-13(18)8-16-15(3,4)10-17/h5-7,13,16-18H,8-10H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.369 g/mol  logS: -2.08593  SlogP: 1.40364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040045  Sterimol/B1: 2.70773  Sterimol/B2: 3.61259  Sterimol/B3: 3.63312
  Sterimol/B4: 6.07869  Sterimol/L: 17.8811 
 
 Surface and Volume Properties
  Accessible surface: 556.132  Positive charged surface: 392.426  Negative charged surface: 163.706  Volume: 282.5
  Hydrophobic surface: 423.153  Hydrophilic surface: 132.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01991855
IFLAB-ZINC02476186