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NCID-ZINC01622075

 MMsINC code: MMs02269890
Type: Neutral
Formula: C15H23NO
SMILES:   OC(C(CN1CCCCC1)C)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-13(12-16-10-6-3-7-11-16)15(17)14-8-4-2-5-9-14/h2,4-5,8-9,13,15,17H,3,6-7,10-12H2,1H3/t13-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.21148  SlogP: 2.9375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967246  Sterimol/B1: 2.18752  Sterimol/B2: 2.78979  Sterimol/B3: 4.6636
  Sterimol/B4: 5.07954  Sterimol/L: 14.5495 
 
 Surface and Volume Properties
  Accessible surface: 476.88  Positive charged surface: 340.394  Negative charged surface: 136.486  Volume: 256.25
  Hydrophobic surface: 428.237  Hydrophilic surface: 48.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02269891
NCID-ZINC01622075