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PHARMEK-ZINC01277590

 MMsINC code: MMs02620534
Type: Neutral
Formula: C18H21NO
SMILES:   O(C(C)(C)C)C(n1c2c(c3c1cccc3)cccc2)C
InChI:   InChI=1/C18H21NO/c1-13(20-18(2,3)4)19-16-11-7-5-9-14(16)15-10-6-8-12-17(15)19/h5-13H,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -4.74768  SlogP: 5.2236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256107  Sterimol/B1: 2.02134  Sterimol/B2: 5.91122  Sterimol/B3: 5.94437
  Sterimol/B4: 6.52717  Sterimol/L: 11.5386 
 
 Surface and Volume Properties
  Accessible surface: 499.337  Positive charged surface: 294.781  Negative charged surface: 195.672  Volume: 288
  Hydrophobic surface: 429.131  Hydrophilic surface: 70.206
 
 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.