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NCID-ZINC01720361

 MMsINC code: MMs02345391
Type: Neutral
Formula: C14H21NO
SMILES:   OCCC(C1NCCCC1)c1ccccc1
InChI:   InChI=1/C14H21NO/c16-11-9-13(12-6-2-1-3-7-12)14-8-4-5-10-15-14/h1-3,6-7,13-16H,4-5,8-11H2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -1.81479  SlogP: 2.2947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325081  Sterimol/B1: 3.42697  Sterimol/B2: 4.3468  Sterimol/B3: 4.37816
  Sterimol/B4: 6.37706  Sterimol/L: 10.7892 
 
 Surface and Volume Properties
  Accessible surface: 449.76  Positive charged surface: 331.203  Negative charged surface: 118.557  Volume: 236.625
  Hydrophobic surface: 389.44  Hydrophilic surface: 60.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02345392
NCID-ZINC01720361