MMsINC Database Search


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MMsINC code: MMs02702739

Type: Neutral
Formula: C₁₇H₁₆O₇

SMILES:

o1c(C)c(cc1C(OC)=O)CC(=O)c1ccc(OC(=O)C)cc1O

InChI:

InChI=1/C17H16O7/c1-9-11(7-16(23-9)17(21)22-3)6-14(19)13-5-4-12(8-15(13)20)24-10(2)18/h4-5,7-8,20H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8661 kcal/mol

Physical Properties
Molecular Weight: 332.308 g/mol	logS: -3.95742	SlogP: 2.43089	Reactive groups: 0

Topological Properties
Globularity: 0.0500511	Sterimol/B1: 2.25491	Sterimol/B2: 3.46996	Sterimol/B3: 4.20045
Sterimol/B4: 6.72831	Sterimol/L: 19.9038

Surface and Volume Properties
Accessible surface: 593.81	Positive charged surface: 375.966	Negative charged surface: 217.844	Volume: 300.625
Hydrophobic surface: 433.194	Hydrophilic surface: 160.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.