MMsINC Database Search


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MMsINC code: MMs00015142

Type: Neutral
Formula: C₁₅H₁₀O₅

SMILES:

Oc1c2c(cc(c1)C)C(=O)c1c(C2=O)c(O)cc(O)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9422 kcal/mol

Physical Properties
Molecular Weight: 270.24 g/mol	logS: -3.27307	SlogP: 1.88722	Reactive groups: 0

Topological Properties
Globularity: 0.0131696	Sterimol/B1: 2.52406	Sterimol/B2: 2.54524	Sterimol/B3: 3.26475
Sterimol/B4: 5.77592	Sterimol/L: 13.7832

Surface and Volume Properties
Accessible surface: 454.433	Positive charged surface: 271.346	Negative charged surface: 183.086	Volume: 232.625
Hydrophobic surface: 256.221	Hydrophilic surface: 198.212

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.