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NCID-ZINC01568712

 MMsINC code: MMs02229471
Type: Neutral
Formula: C13H13NO3
SMILES:   OC(=O)CCc1c2c(n(c1)C(=O)C)cccc2
InChI:   InChI=1/C13H13NO3/c1-9(15)14-8-10(6-7-13(16)17)11-4-2-3-5-12(11)14/h2-5,8H,6-7H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -1.87625  SlogP: 2.31857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587305  Sterimol/B1: 1.969  Sterimol/B2: 2.85886  Sterimol/B3: 3.00709
  Sterimol/B4: 8.85114  Sterimol/L: 12.9103 
 
 Surface and Volume Properties
  Accessible surface: 447.739  Positive charged surface: 251.848  Negative charged surface: 191.463  Volume: 219.625
  Hydrophobic surface: 300.15  Hydrophilic surface: 147.589
 
 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


MMs02229472
NCID-ZINC01568712