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PUBCHEM-ZINC01998803

 MMsINC code: MMs02841296
Type: Neutral
Formula: C13H20N2O3
SMILES:   O(C(=O)NC)c1cc(ccc1OC)C(N(C)C)C
InChI:   InChI=1/C13H20N2O3/c1-9(15(3)4)10-6-7-11(17-5)12(8-10)18-13(16)14-2/h6-9H,1-5H3,(H,14,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -1.8213  SlogP: 2.1315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102667  Sterimol/B1: 2.14272  Sterimol/B2: 3.03351  Sterimol/B3: 5.36172
  Sterimol/B4: 6.91699  Sterimol/L: 14.6531 
 
 Surface and Volume Properties
  Accessible surface: 509.815  Positive charged surface: 430.579  Negative charged surface: 79.236  Volume: 255.625
  Hydrophobic surface: 419.585  Hydrophilic surface: 90.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02841297
PUBCHEM-ZINC01998803