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ACDBLOCKS-ZINC03734439

 MMsINC code: MMs00001555
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cc(cc(OC)c1)C1NCCCC1
InChI:   InChI=1/C13H19NO2/c1-15-11-7-10(8-12(9-11)16-2)13-5-3-4-6-14-13/h7-9,13-14H,3-6H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.98029  SlogP: 2.6139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718089  Sterimol/B1: 2.42655  Sterimol/B2: 3.26841  Sterimol/B3: 3.61974
  Sterimol/B4: 7.086  Sterimol/L: 13.2373 
 
 Surface and Volume Properties
  Accessible surface: 457.712  Positive charged surface: 373.218  Negative charged surface: 84.4943  Volume: 231.625
  Hydrophobic surface: 421.189  Hydrophilic surface: 36.523
 
 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


MMs00001556
ACDBLOCKS-ZINC03734439