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IFLAB-ZINC02710240

 MMsINC code: MMs01998091
Type: Neutral
Formula: C14H23NO3
SMILES:   O(CC(O)CNC(CO)(C)C)c1ccccc1C
InChI:   InChI=1/C14H23NO3/c1-11-6-4-5-7-13(11)18-9-12(17)8-15-14(2,3)10-16/h4-7,12,15-17H,8-10H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.61201  SlogP: 1.09522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479934  Sterimol/B1: 1.969  Sterimol/B2: 3.43029  Sterimol/B3: 3.79488
  Sterimol/B4: 6.82163  Sterimol/L: 16.6505 
 
 Surface and Volume Properties
  Accessible surface: 525.52  Positive charged surface: 367.349  Negative charged surface: 158.171  Volume: 265.5
  Hydrophobic surface: 397.293  Hydrophilic surface: 128.227
 
 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


MMs01998092
IFLAB-ZINC02710240