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CHEMDIV-ZINC00272989

MMsINC code: MMs00849028

Type: Neutral
Formula: C16H17NO4
SMILES:   O(C(=O)C)c1cc2c(n3c(CCC3)c2C(OCC)=O)cc1
InChI:   InChI=1/C16H17NO4/c1-3-20-16(19)15-12-9-11(21-10(2)18)6-7-13(12)17-8-4-5-14(15)17/h6-7,9H,3-5,8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.8299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.315 g/mol  logS: -3.16981  SlogP: 2.95587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679399  Sterimol/B1: 2.2826  Sterimol/B2: 2.52387  Sterimol/B3: 4.69743
  Sterimol/B4: 10.1558  Sterimol/L: 14.1015 
 
 Surface and Volume Properties
  Accessible surface: 550.244  Positive charged surface: 362.898  Negative charged surface: 182.7  Volume: 274.75
  Hydrophobic surface: 443.8  Hydrophilic surface: 106.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.