MMsINC Database Search


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MMsINC code: MMs02286744

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

OC(=O)c1ccccc1CC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H16O4/c18-16(19)14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)17(20)21/h1-9,14H,10-11H2,(H,18,19)(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6058 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -2.971	SlogP: 2.87074	Reactive groups: 0

Topological Properties
Globularity: 0.122188	Sterimol/B1: 2.25014	Sterimol/B2: 4.60523	Sterimol/B3: 4.62416
Sterimol/B4: 5.14891	Sterimol/L: 14.1644

Surface and Volume Properties
Accessible surface: 500.458	Positive charged surface: 287.518	Negative charged surface: 212.94	Volume: 271.75
Hydrophobic surface: 366.686	Hydrophilic surface: 133.772

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02286745
NCID-ZINC01646093