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NCID-ZINC01692951

 MMsINC code: MMs02324554
Type: Neutral
Formula: C13H22N2O3
SMILES:   O(C)c1c(OC)cc(cc1OC)C(NC)CNC
InChI:   InChI=1/C13H22N2O3/c1-14-8-10(15-2)9-6-11(16-3)13(18-5)12(7-9)17-4/h6-7,10,14-15H,8H2,1-5H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.33 g/mol  logS: -1.04346  SlogP: 1.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262827  Sterimol/B1: 2.29089  Sterimol/B2: 5.53915  Sterimol/B3: 6.11741
  Sterimol/B4: 7.12454  Sterimol/L: 13.9743 
 
 Surface and Volume Properties
  Accessible surface: 525.651  Positive charged surface: 489.553  Negative charged surface: 36.0981  Volume: 264.375
  Hydrophobic surface: 473.022  Hydrophilic surface: 52.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02324555
NCID-ZINC01692951