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NCID-ZINC01673603

 MMsINC code: MMs02309445
Type: Neutral
Formula: C13H21NO2
SMILES:   Oc1cc(ccc1O)CC(NCCCC)C
InChI:   InChI=1/C13H21NO2/c1-3-4-7-14-10(2)8-11-5-6-12(15)13(16)9-11/h5-6,9-10,14-16H,3-4,7-8H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.316 g/mol  logS: -1.83436  SlogP: 2.41847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112672  Sterimol/B1: 3.01979  Sterimol/B2: 3.64748  Sterimol/B3: 3.7013
  Sterimol/B4: 7.45926  Sterimol/L: 13.6136 
 
 Surface and Volume Properties
  Accessible surface: 486.939  Positive charged surface: 345.932  Negative charged surface: 141.006  Volume: 239.375
  Hydrophobic surface: 341.022  Hydrophilic surface: 145.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02309446
NCID-ZINC01673603