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NCID-ZINC01601228

 MMsINC code: MMs02254190
Type: Neutral
Formula: C14H21NO
SMILES:   OC(C1(NCC)CCCC1)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-2-15-14(10-6-7-11-14)13(16)12-8-4-3-5-9-12/h3-5,8-9,13,15-16H,2,6-7,10-11H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.20597  SlogP: 2.7378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190747  Sterimol/B1: 2.35772  Sterimol/B2: 2.91816  Sterimol/B3: 4.35403
  Sterimol/B4: 7.69227  Sterimol/L: 12.1222 
 
 Surface and Volume Properties
  Accessible surface: 437.951  Positive charged surface: 292.916  Negative charged surface: 145.036  Volume: 239.125
  Hydrophobic surface: 377.583  Hydrophilic surface: 60.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02254191
NCID-ZINC01601228