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NCID-ZINC01719546

 MMsINC code: MMs02344669
Type: Neutral
Formula: C11H13NO3
SMILES:   OC(=O)c1cc(C)c(N(C=O)C)c(c1)C
InChI:   InChI=1/C11H13NO3/c1-7-4-9(11(14)15)5-8(2)10(7)12(3)6-13/h4-6H,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.229 g/mol  logS: -1.6676  SlogP: 1.59424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116645  Sterimol/B1: 2.28991  Sterimol/B2: 3.45651  Sterimol/B3: 3.64475
  Sterimol/B4: 7.20714  Sterimol/L: 12.2363 
 
 Surface and Volume Properties
  Accessible surface: 406.538  Positive charged surface: 256.369  Negative charged surface: 150.169  Volume: 200.5
  Hydrophobic surface: 263.006  Hydrophilic surface: 143.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02344670
NCID-ZINC01719546