MMsINC Database Search


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MMsINC code: MMs02220414

Type: Neutral
Formula: C₂₁H₁₆O₄

SMILES:

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

InChI:

InChI=1/C21H16O4/c22-20(23)17-13-7-8-14-18(17)21(24)25-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8932 kcal/mol

Physical Properties
Molecular Weight: 332.355 g/mol	logS: -5.27181	SlogP: 4.4267	Reactive groups: 0

Topological Properties
Globularity: 0.129354	Sterimol/B1: 2.45762	Sterimol/B2: 3.29922	Sterimol/B3: 4.66393
Sterimol/B4: 8.96917	Sterimol/L: 14.1301

Surface and Volume Properties
Accessible surface: 578.471	Positive charged surface: 322.647	Negative charged surface: 255.823	Volume: 318.625
Hydrophobic surface: 484.659	Hydrophilic surface: 93.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02220415
NCID-ZINC01557177