MMsINC Database Search


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MMsINC code: MMs00589059

Type: Neutral
Formula: C₁₄H₁₃NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(N2C(=O)C=CC2=O)cc1OC

InChI:

InChI=1/C14H13NO6/c1-19-10-6-8(14(18)21-3)9(7-11(10)20-2)15-12(16)4-5-13(15)17/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3396 kcal/mol

Physical Properties
Molecular Weight: 291.259 g/mol	logS: -3.00544	SlogP: 0.9198	Reactive groups: 1

Topological Properties
Globularity: 0.0879064	Sterimol/B1: 3.88532	Sterimol/B2: 3.99158	Sterimol/B3: 3.99348
Sterimol/B4: 7.58131	Sterimol/L: 12.0065

Surface and Volume Properties
Accessible surface: 516.054	Positive charged surface: 363.451	Negative charged surface: 152.603	Volume: 255.625
Hydrophobic surface: 401.122	Hydrophilic surface: 114.932

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.