MMsINC Database Search


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MMsINC code: MMs02134604

Type: Neutral
Formula: C₁₇H₁₂O₅

SMILES:

O1c2c(cccc2)C(O)=C(CC(=O)c2ccccc2O)C1=O

InChI:

InChI=1/C17H12O5/c18-13-7-3-1-5-10(13)14(19)9-12-16(20)11-6-2-4-8-15(11)22-17(12)21/h1-8,18,20H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7809 kcal/mol

Physical Properties
Molecular Weight: 296.278 g/mol	logS: -4.07389	SlogP: 2.8533	Reactive groups: 0

Topological Properties
Globularity: 0.0807789	Sterimol/B1: 2.92966	Sterimol/B2: 2.99956	Sterimol/B3: 4.50895
Sterimol/B4: 4.61472	Sterimol/L: 16.4165

Surface and Volume Properties
Accessible surface: 507.489	Positive charged surface: 275.477	Negative charged surface: 232.012	Volume: 264.75
Hydrophobic surface: 360.984	Hydrophilic surface: 146.505

Pharmacophoric Properties
Hydrogen bond donors: 2	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.