MMsINC Database Search


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MMsINC code: MMs03266230

Type: Tautomer
Formula: C₁₇H₁₄O₇

SMILES:

O1c2c(C3C1=CC(=O)/C(=C(/O)\C)/C3=O)c(O)c(C)c(O)c2C(=O)C

InChI:

InChI=1/C17H14O7/c1-5-14(21)11(7(3)19)17-13(15(5)22)12-9(24-17)4-8(20)10(6(2)18)16(12)23/h4,12,18,21-22H,1-3H3/b10-6+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0797 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.1425	SlogP: 1.95252	Reactive groups: 1

Topological Properties
Globularity: 0.0938131	Sterimol/B1: 2.18675	Sterimol/B2: 3.66679	Sterimol/B3: 3.67262
Sterimol/B4: 8.12208	Sterimol/L: 13.9012

Surface and Volume Properties
Accessible surface: 528.911	Positive charged surface: 304.564	Negative charged surface: 224.347	Volume: 284.75
Hydrophobic surface: 336.677	Hydrophilic surface: 192.234

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs03266229
PUBCHEM-ZINC05424910