MMsINC Database Search


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MMsINC code: MMs02289342

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O1c2cc(ccc2OC1)C(O)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C16H14O5/c17-15(11-6-7-12-13(8-11)21-9-20-12)14(16(18)19)10-4-2-1-3-5-10/h1-8,14-15,17H,9H2,(H,18,19)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6846 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -2.81077	SlogP: 2.4126	Reactive groups: 0

Topological Properties
Globularity: 0.0707932	Sterimol/B1: 3.11392	Sterimol/B2: 3.42816	Sterimol/B3: 3.52477
Sterimol/B4: 4.54094	Sterimol/L: 15.6962

Surface and Volume Properties
Accessible surface: 487.347	Positive charged surface: 290.891	Negative charged surface: 196.456	Volume: 259.75
Hydrophobic surface: 330.889	Hydrophilic surface: 156.458

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02289343
NCID-ZINC01649312