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IBS-ZINC02111939

 MMsINC code: MMs01787754
Type: Neutral
Formula: C18H21NO
SMILES:   O(C(n1c2c(c3c1cccc3)cccc2)CCC)CC
InChI:   InChI=1/C18H21NO/c1-3-9-18(20-4-2)19-16-12-7-5-10-14(16)15-11-6-8-13-17(15)19/h5-8,10-13,18H,3-4,9H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -4.81025  SlogP: 5.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276383  Sterimol/B1: 2.12912  Sterimol/B2: 4.71286  Sterimol/B3: 6.85535
  Sterimol/B4: 7.30222  Sterimol/L: 12.5282 
 
 Surface and Volume Properties
  Accessible surface: 534.729  Positive charged surface: 326.277  Negative charged surface: 196.361  Volume: 288.125
  Hydrophobic surface: 487.925  Hydrophilic surface: 46.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.