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NCID-ZINC01605433

 MMsINC code: MMs02257638
Type: Neutral
Formula: C13H19NO3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNC1CC1
InChI:   InChI=1/C13H19NO3/c1-15-11-6-9(8-14-10-4-5-10)7-12(16-2)13(11)17-3/h6-7,10,14H,4-5,8H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -1.8289  SlogP: 2.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542603  Sterimol/B1: 2.37207  Sterimol/B2: 2.90035  Sterimol/B3: 3.26606
  Sterimol/B4: 9.48199  Sterimol/L: 14.4613 
 
 Surface and Volume Properties
  Accessible surface: 511.802  Positive charged surface: 423.668  Negative charged surface: 88.1339  Volume: 245
  Hydrophobic surface: 428.126  Hydrophilic surface: 83.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02257639
NCID-ZINC01605433