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IBS-ZINC04722015

 MMsINC code: MMs01889369
Type: Neutral
Formula: C20H27NO2
SMILES:   O1CCN(CC1)CC#CC(O)(C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H27NO2/c22-20(18-8-3-1-4-9-18,19-10-5-2-6-11-19)12-7-13-21-14-16-23-17-15-21/h1,3-4,8-9,19,22H,2,5-6,10-11,13-17H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.44788  SlogP: 3.10161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122333  Sterimol/B1: 2.53249  Sterimol/B2: 3.51746  Sterimol/B3: 4.71306
  Sterimol/B4: 9.7049  Sterimol/L: 15.578 
 
 Surface and Volume Properties
  Accessible surface: 599.063  Positive charged surface: 462.197  Negative charged surface: 136.866  Volume: 332.75
  Hydrophobic surface: 546.073  Hydrophilic surface: 52.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01889370
IBS-ZINC04722015