MMsINC Database Search


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MMsINC code: MMs02322381

Type: Neutral
Formula: C₁₆H₁₄O₄

SMILES:

OC(=O)c1cc(ccc1-c1ccc(cc1C(O)=O)C)C

InChI:

InChI=1/C16H14O4/c1-9-3-5-11(13(7-9)15(17)18)12-6-4-10(2)8-14(12)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1112 kcal/mol

Physical Properties
Molecular Weight: 270.284 g/mol	logS: -4.6979	SlogP: 3.36684	Reactive groups: 0

Topological Properties
Globularity: 0.117344	Sterimol/B1: 3.28164	Sterimol/B2: 3.55686	Sterimol/B3: 3.84458
Sterimol/B4: 5.10149	Sterimol/L: 13.9859

Surface and Volume Properties
Accessible surface: 480.091	Positive charged surface: 294.119	Negative charged surface: 184.737	Volume: 252.625
Hydrophobic surface: 342.137	Hydrophilic surface: 137.954

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02322382
NCID-ZINC01689984