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NCID-ZINC01698262

 MMsINC code: MMs02328591
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)C(N1CCCCC1)Cc1ccccc1)C
InChI:   InChI=1/C15H21NO2/c1-18-15(17)14(16-10-6-3-7-11-16)12-13-8-4-2-5-9-13/h2,4-5,8-9,14H,3,6-7,10-12H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.48012  SlogP: 2.25657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177276  Sterimol/B1: 2.54213  Sterimol/B2: 3.35664  Sterimol/B3: 3.88463
  Sterimol/B4: 8.94337  Sterimol/L: 12.6143 
 
 Surface and Volume Properties
  Accessible surface: 483.818  Positive charged surface: 358.075  Negative charged surface: 125.744  Volume: 259.125
  Hydrophobic surface: 462.973  Hydrophilic surface: 20.845
 
 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


MMs02328592
NCID-ZINC01698262