MMsINC Database Search


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MMsINC code: MMs00591944

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(CC(Oc1ccc(cc1)C(OC)=O)=O)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.811 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -4.11796	SlogP: 2.76602	Reactive groups: 0

Topological Properties
Globularity: 0.0354897	Sterimol/B1: 2.11953	Sterimol/B2: 3.02586	Sterimol/B3: 4.06166
Sterimol/B4: 6.46412	Sterimol/L: 19.2949

Surface and Volume Properties
Accessible surface: 567.985	Positive charged surface: 359.702	Negative charged surface: 208.283	Volume: 284.375
Hydrophobic surface: 491.387	Hydrophilic surface: 76.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.