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ENAMINE-ZINC06787657

 MMsINC code: MMs01697525
Type: Neutral
Formula: C16H23NO
SMILES:   O(C)c1ccc(cc1)CCNCC1CCC=CC1
InChI:   InChI=1/C16H23NO/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15/h2-3,7-10,15,17H,4-6,11-13H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.24728  SlogP: 3.18357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375138  Sterimol/B1: 2.79225  Sterimol/B2: 2.95746  Sterimol/B3: 3.78237
  Sterimol/B4: 4.77067  Sterimol/L: 18.4808 
 
 Surface and Volume Properties
  Accessible surface: 537.551  Positive charged surface: 405.907  Negative charged surface: 131.644  Volume: 272.25
  Hydrophobic surface: 482.991  Hydrophilic surface: 54.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01697526
ENAMINE-ZINC06787657