MMsINC Database Search


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MMsINC code: MMs02507841

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O\1c2c(ccc(OC(=O)C)c2)C(=O)/C/1=C\c1ccc(O)cc1

InChI:

InChI=1/C17H12O5/c1-10(18)21-13-6-7-14-15(9-13)22-16(17(14)20)8-11-2-4-12(19)5-3-11/h2-9,19H,1H3/b16-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3314 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.54006	SlogP: 2.9337	Reactive groups: 1

Topological Properties
Globularity: 0.0133859	Sterimol/B1: 2.43655	Sterimol/B2: 2.8746	Sterimol/B3: 2.94072
Sterimol/B4: 7.69154	Sterimol/L: 16.3556

Surface and Volume Properties
Accessible surface: 534.598	Positive charged surface: 292.157	Negative charged surface: 242.441	Volume: 266.625
Hydrophobic surface: 394.223	Hydrophilic surface: 140.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.