MMsINC Database Search


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MMsINC code: MMs02300551

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(CC(O)=O)c1ccccc1C(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H14O5/c17-14(18)10-21-13-9-5-4-8-12(13)15(16(19)20)11-6-2-1-3-7-11/h1-9,15H,10H2,(H,17,18)(H,19,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7321 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.10443	SlogP: 2.3665	Reactive groups: 0

Topological Properties
Globularity: 0.228729	Sterimol/B1: 2.23028	Sterimol/B2: 3.30746	Sterimol/B3: 6.44616
Sterimol/B4: 7.21619	Sterimol/L: 13.1928

Surface and Volume Properties
Accessible surface: 505.97	Positive charged surface: 283.393	Negative charged surface: 222.577	Volume: 262.625
Hydrophobic surface: 326.057	Hydrophilic surface: 179.913

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs02300552
NCID-ZINC01664247