MMsINC Database Search


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MMsINC code: MMs00617700

Type: Neutral
Formula: C₁₇H₁₆O₅

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1OC)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7512 kcal/mol

Physical Properties
Molecular Weight: 300.31 g/mol	logS: -3.64138	SlogP: 3.1397	Reactive groups: 1

Topological Properties
Globularity: 0.0437827	Sterimol/B1: 2.41998	Sterimol/B2: 3.60712	Sterimol/B3: 3.77363
Sterimol/B4: 7.38685	Sterimol/L: 18.2426

Surface and Volume Properties
Accessible surface: 572.144	Positive charged surface: 391.943	Negative charged surface: 180.201	Volume: 285.625
Hydrophobic surface: 452.741	Hydrophilic surface: 119.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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.