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ALFAAESAR-ZINC02572635

 MMsINC code: MMs00024001
Type: Neutral
Formula: C13H19NO
SMILES:   O(Cc1ccccc1)C1CCCCC1N
InChI:   InChI=1/C13H19NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,14H2/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.14836  SlogP: 2.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653394  Sterimol/B1: 2.61899  Sterimol/B2: 3.74328  Sterimol/B3: 4.00323
  Sterimol/B4: 4.34355  Sterimol/L: 14.1415 
 
 Surface and Volume Properties
  Accessible surface: 450.894  Positive charged surface: 312.376  Negative charged surface: 138.518  Volume: 223.5
  Hydrophobic surface: 387.854  Hydrophilic surface: 63.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00024002
ALFAAESAR-ZINC02572635