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AURORAFEINCHEMIE-ZINC06744480

 MMsINC code: MMs00480862
Type: Neutral
Formula: C13H20N2O3
SMILES:   o1cccc1C1NCCN(C1)C(OC(C)(C)C)=O
InChI:   InChI=1/C13H20N2O3/c1-13(2,3)18-12(16)15-7-6-14-10(9-15)11-5-4-8-17-11/h4-5,8,10,14H,6-7,9H2,1-3H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -2.15082  SlogP: 2.2565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833793  Sterimol/B1: 2.39667  Sterimol/B2: 2.50495  Sterimol/B3: 4.81256
  Sterimol/B4: 6.24087  Sterimol/L: 15.0854 
 
 Surface and Volume Properties
  Accessible surface: 498.048  Positive charged surface: 342.71  Negative charged surface: 155.338  Volume: 252.75
  Hydrophobic surface: 399.489  Hydrophilic surface: 98.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00480863
AURORAFEINCHEMIE-ZINC06744480