MMsINC Database Search


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MMsINC code: MMs02240931

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

O1c2c(cccc2CC(O)=O)C(=O)C=C1c1occc1

InChI:

InChI=1/C15H10O5/c16-11-8-13(12-5-2-6-19-12)20-15-9(7-14(17)18)3-1-4-10(11)15/h1-6,8H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9654 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -4.33093	SlogP: 2.52287	Reactive groups: 1

Topological Properties
Globularity: 0.0462202	Sterimol/B1: 2.59546	Sterimol/B2: 3.56569	Sterimol/B3: 4.40386
Sterimol/B4: 6.99995	Sterimol/L: 13.5582

Surface and Volume Properties
Accessible surface: 467.431	Positive charged surface: 239.253	Negative charged surface: 228.178	Volume: 238
Hydrophobic surface: 330.088	Hydrophilic surface: 137.343

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02240932
NCID-ZINC01584239