MMsINC Database Search


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MMsINC code: MMs03522524

Type: Neutral
Formula: C₁₅H₁₂O₅

SMILES:

O1c2c(cc3c(oc(c3)C(OC)=O)c2C)C(=CC1=O)C

InChI:

InChI=1/C15H12O5/c1-7-4-12(16)20-14-8(2)13-9(5-10(7)14)6-11(19-13)15(17)18-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0164 kcal/mol

Physical Properties
Molecular Weight: 272.256 g/mol	logS: -5.24185	SlogP: 2.85012	Reactive groups: 0

Topological Properties
Globularity: 0.0111035	Sterimol/B1: 1.969	Sterimol/B2: 2.37766	Sterimol/B3: 2.51047
Sterimol/B4: 7.19617	Sterimol/L: 15.2453

Surface and Volume Properties
Accessible surface: 492.316	Positive charged surface: 305.36	Negative charged surface: 181.113	Volume: 245.75
Hydrophobic surface: 378.67	Hydrophilic surface: 113.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.