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CHEMBRIDGE-ZINC02471185

 MMsINC code: MMs00709851
Type: Ionized
Formula: C18H26NO3-
SMILES:   O1c2c(cc(cc2C(C)(C)C)C(C)(C)C)CN(C1)CC(=O)[O-]
InChI:   InChI=1/C18H27NO3/c1-17(2,3)13-7-12-9-19(10-15(20)21)11-22-16(12)14(8-13)18(4,5)6/h7-8H,9-11H2,1-6H3,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.41 g/mol  logS: -5.14305  SlogP: 2.4498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115691  Sterimol/B1: 1.969  Sterimol/B2: 3.60751  Sterimol/B3: 3.71843
  Sterimol/B4: 9.02159  Sterimol/L: 14.4915 
 
 Surface and Volume Properties
  Accessible surface: 561.517  Positive charged surface: 380.105  Negative charged surface: 181.412  Volume: 318.375
  Hydrophobic surface: 370.606  Hydrophilic surface: 190.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00709850
CHEMBRIDGE-ZINC02471185