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ENAMINE-ZINC05248865

 MMsINC code: MMs01601435
Type: Tautomer
Formula: C14H21NO3
SMILES:   O(C)c1c(OC)c2CC(N)CCCc2cc1OC
InChI:   InChI=1/C14H21NO3/c1-16-12-7-9-5-4-6-10(15)8-11(9)13(17-2)14(12)18-3/h7,10H,4-6,8,15H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.326 g/mol  logS: -2.16327  SlogP: 1.91844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102783  Sterimol/B1: 2.19503  Sterimol/B2: 2.59229  Sterimol/B3: 3.81999
  Sterimol/B4: 8.08216  Sterimol/L: 12.0468 
 
 Surface and Volume Properties
  Accessible surface: 473.114  Positive charged surface: 399.044  Negative charged surface: 74.07  Volume: 254
  Hydrophobic surface: 403.728  Hydrophilic surface: 69.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01601434
ENAMINE-ZINC05248865