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CHEMBLOCK-ZINC00243675

 MMsINC code: MMs00503401
Type: Neutral
Formula: C17H25NO3
SMILES:   OC(=O)CNC(=O)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C17H25NO3/c1-16(2,3)12-7-11(15(21)18-10-14(19)20)8-13(9-12)17(4,5)6/h7-9H,10H2,1-6H3,(H,18,21)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.391 g/mol  logS: -5.56601  SlogP: 3.096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091566  Sterimol/B1: 1.99371  Sterimol/B2: 3.62465  Sterimol/B3: 3.62476
  Sterimol/B4: 8.86751  Sterimol/L: 15.1151 
 
 Surface and Volume Properties
  Accessible surface: 559.997  Positive charged surface: 362.529  Negative charged surface: 197.468  Volume: 305
  Hydrophobic surface: 308.265  Hydrophilic surface: 251.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00503402
CHEMBLOCK-ZINC00243675