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FDA-ZINC00057520

 MMsINC code: MMs01725094
Type: Neutral
Formula: C16H23NO
SMILES:   O=C(C(CN1CCCCC1)C)c1ccc(cc1)C
InChI:   InChI=1/C16H23NO/c1-13-6-8-15(9-7-13)16(18)14(2)12-17-10-4-3-5-11-17/h6-9,14H,3-5,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -2.89944  SlogP: 3.29972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605201  Sterimol/B1: 2.94249  Sterimol/B2: 3.13514  Sterimol/B3: 4.04214
  Sterimol/B4: 5.43147  Sterimol/L: 15.9094 
 
 Surface and Volume Properties
  Accessible surface: 508.392  Positive charged surface: 352.154  Negative charged surface: 156.237  Volume: 267.5
  Hydrophobic surface: 462.34  Hydrophilic surface: 46.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01725095
FDA-ZINC00057520