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CHEMBRIDGE-ZINC02026330

 MMsINC code: MMs00700592
Type: Neutral
Formula: C18H25NO3
SMILES:   OC(=O)c1ccc(NC(=O)C2CCC(CC2)C(C)(C)C)cc1
InChI:   InChI=1/C18H25NO3/c1-18(2,3)14-8-4-12(5-9-14)16(20)19-15-10-6-13(7-11-15)17(21)22/h6-7,10-12,14H,4-5,8-9H2,1-3H3,(H,19,20)(H,21,22)/t12-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -5.47177  SlogP: 4.1758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531291  Sterimol/B1: 2.2719  Sterimol/B2: 3.38016  Sterimol/B3: 3.99748
  Sterimol/B4: 5.31424  Sterimol/L: 18.0121 
 
 Surface and Volume Properties
  Accessible surface: 563.951  Positive charged surface: 369.392  Negative charged surface: 194.559  Volume: 307
  Hydrophobic surface: 380.926  Hydrophilic surface: 183.025
 
 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


MMs00700593
CHEMBRIDGE-ZINC02026330