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NCID-ZINC01764882

 MMsINC code: MMs02369232
Type: Neutral
Formula: C14H21NO3
SMILES:   O(C)c1cc(cc(CNCCOC)c1O)CC=C
InChI:   InChI=1/C14H21NO3/c1-4-5-11-8-12(10-15-6-7-17-2)14(16)13(9-11)18-3/h4,8-9,15-16H,1,5-7,10H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.42806  SlogP: 2.13167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662262  Sterimol/B1: 2.52003  Sterimol/B2: 4.69676  Sterimol/B3: 4.98528
  Sterimol/B4: 5.03491  Sterimol/L: 16.0533 
 
 Surface and Volume Properties
  Accessible surface: 538.85  Positive charged surface: 434.101  Negative charged surface: 104.749  Volume: 266.375
  Hydrophobic surface: 428.426  Hydrophilic surface: 110.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02369233
NCID-ZINC01764882