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NCID-ZINC01702667

 MMsINC code: MMs02331935
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(=O)C1(N)CCCCC1c1ccccc1
InChI:   InChI=1/C13H17NO2/c14-13(12(15)16)9-5-4-8-11(13)10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,14H2,(H,15,16)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.25104  SlogP: 2.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277733  Sterimol/B1: 3.65542  Sterimol/B2: 3.76194  Sterimol/B3: 4.04729
  Sterimol/B4: 4.395  Sterimol/L: 12.0488 
 
 Surface and Volume Properties
  Accessible surface: 405.578  Positive charged surface: 270.825  Negative charged surface: 134.753  Volume: 218.625
  Hydrophobic surface: 307.609  Hydrophilic surface: 97.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.