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MMsINC code: MMs03102467

Type: Neutral
Formula: C₁₇H₁₄O₅

SMILES:

O1c2c(cc(cc2)C(O)=O)C(=O)c2cc(OC(C)C)ccc12

InChI:

InChI=1/C17H14O5/c1-9(2)21-11-4-6-15-13(8-11)16(18)12-7-10(17(19)20)3-5-14(12)22-15/h3-9H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6446 kcal/mol

Physical Properties
Molecular Weight: 298.294 g/mol	logS: -4.68084	SlogP: 3.5087	Reactive groups: 0

Topological Properties
Globularity: 0.0239664	Sterimol/B1: 2.21779	Sterimol/B2: 3.79216	Sterimol/B3: 4.25587
Sterimol/B4: 4.67321	Sterimol/L: 17.7528

Surface and Volume Properties
Accessible surface: 516.193	Positive charged surface: 302.79	Negative charged surface: 213.404	Volume: 272.375
Hydrophobic surface: 334.868	Hydrophilic surface: 181.325

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03102468
PUBCHEM-ZINC04217622