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NCID-ZINC01848210

 MMsINC code: MMs02371273
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)C1(Nc2cc(ccc2)C)CCCC1
InChI:   InChI=1/C13H17NO2/c1-10-5-4-6-11(9-10)14-13(12(15)16)7-2-3-8-13/h4-6,9,14H,2-3,7-8H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.60702  SlogP: 2.80432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171675  Sterimol/B1: 2.64132  Sterimol/B2: 3.92191  Sterimol/B3: 4.04491
  Sterimol/B4: 5.36467  Sterimol/L: 12.6492 
 
 Surface and Volume Properties
  Accessible surface: 438.233  Positive charged surface: 285.221  Negative charged surface: 153.013  Volume: 224
  Hydrophobic surface: 352.581  Hydrophilic surface: 85.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02371274
NCID-ZINC01848210