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MMsINC code: MMs02909677

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

OC=1N(C(=CC(=O)C=1C(=O)C)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H13NO5/c1-8-7-12(18)13(9(2)17)14(19)16(8)11-5-3-10(4-6-11)15(20)21/h3-7,19H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1713 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -2.92477	SlogP: 2.0363	Reactive groups: 1

Topological Properties
Globularity: 0.0951857	Sterimol/B1: 2.46059	Sterimol/B2: 3.09005	Sterimol/B3: 4.01655
Sterimol/B4: 6.98967	Sterimol/L: 15.0133

Surface and Volume Properties
Accessible surface: 495.617	Positive charged surface: 272.186	Negative charged surface: 223.43	Volume: 257.125
Hydrophobic surface: 297.157	Hydrophilic surface: 198.46

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02909678
PUBCHEM-ZINC02684317