MMsINC Database Search


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MMsINC code: MMs03521927

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

Oc1c2c(cc(O)c1C)C(=O)c1c(cccc1O)C2=O

InChI:

InChI=1/C15H10O5/c1-6-10(17)5-8-12(13(6)18)14(19)7-3-2-4-9(16)11(7)15(8)20/h2-5,16-18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3732 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -2.95962	SlogP: 1.88722	Reactive groups: 0

Topological Properties
Globularity: 0.010605	Sterimol/B1: 2.13922	Sterimol/B2: 2.49592	Sterimol/B3: 3.67125
Sterimol/B4: 5.06418	Sterimol/L: 13.5409

Surface and Volume Properties
Accessible surface: 447.762	Positive charged surface: 266.892	Negative charged surface: 180.87	Volume: 231.375
Hydrophobic surface: 265.045	Hydrophilic surface: 182.717

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.