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NCID-ZINC01613223

 MMsINC code: MMs02263394
Type: Neutral
Formula: C14H19NO
SMILES:   OC1(CCCCC1N)C(=C)c1ccccc1
InChI:   InChI=1/C14H19NO/c1-11(12-7-3-2-4-8-12)14(16)10-6-5-9-13(14)15/h2-4,7-8,13,16H,1,5-6,9-10,15H2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -2.309  SlogP: 2.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280853  Sterimol/B1: 2.14818  Sterimol/B2: 3.43797  Sterimol/B3: 3.96963
  Sterimol/B4: 6.46744  Sterimol/L: 11.3908 
 
 Surface and Volume Properties
  Accessible surface: 417.406  Positive charged surface: 285.447  Negative charged surface: 131.959  Volume: 231
  Hydrophobic surface: 336.831  Hydrophilic surface: 80.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02263395
NCID-ZINC01613223