MMsINC Database Search


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MMsINC code: MMs02315588

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C(OC)c1nc2c(cccc2)c(c1)C(O)=O)C

InChI:

InChI=1/C13H13NO4/c1-17-13(18-2)11-7-9(12(15)16)8-5-3-4-6-10(8)14-11/h3-7,13H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7451 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.23531	SlogP: 2.3199	Reactive groups: 0

Topological Properties
Globularity: 0.0168638	Sterimol/B1: 2.20658	Sterimol/B2: 2.76635	Sterimol/B3: 2.96942
Sterimol/B4: 7.69318	Sterimol/L: 12.9087

Surface and Volume Properties
Accessible surface: 460.837	Positive charged surface: 313.807	Negative charged surface: 141.618	Volume: 227.875
Hydrophobic surface: 342.141	Hydrophilic surface: 118.696

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02315589
NCID-ZINC01681740