MMsINC Database Search


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MMsINC code: MMs00779964

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1OCC)C=O

InChI:

InChI=1/C17H16O5/c1-2-21-16-9-13(10-18)5-8-15(16)22-11-12-3-6-14(7-4-12)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1447 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.55626	SlogP: 3.4414	Reactive groups: 1

Topological Properties
Globularity: 0.0559697	Sterimol/B1: 2.23702	Sterimol/B2: 3.58958	Sterimol/B3: 3.70586
Sterimol/B4: 8.87983	Sterimol/L: 16.8287

Surface and Volume Properties
Accessible surface: 568.576	Positive charged surface: 350.989	Negative charged surface: 217.587	Volume: 283.25
Hydrophobic surface: 371.172	Hydrophilic surface: 197.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00779965
CHEMBRIDGE-ZINC04724322