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CHEMBLOCK-ZINC00278412

 MMsINC code: MMs00503959
Type: Neutral
Formula: C13H19NO
SMILES:   O(C)c1ccc(cc1)CN1CCCCC1
InChI:   InChI=1/C13H19NO/c1-15-13-7-5-12(6-8-13)11-14-9-3-2-4-10-14/h5-8H,2-4,9-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.06086  SlogP: 2.9475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887699  Sterimol/B1: 3.00213  Sterimol/B2: 3.24051  Sterimol/B3: 3.6685
  Sterimol/B4: 5.03642  Sterimol/L: 14.1752 
 
 Surface and Volume Properties
  Accessible surface: 444.052  Positive charged surface: 351.175  Negative charged surface: 92.8777  Volume: 223.75
  Hydrophobic surface: 426.809  Hydrophilic surface: 17.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00503960
CHEMBLOCK-ZINC00278412