MMsINC Database Search


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MMsINC code: MMs02272843

Type: Neutral
Formula: C₁₄H₁₀O₇

SMILES:

Oc1c(c2c(cc1C(OC)=O)C(=O)C=CC2=O)C(OC)=O

InChI:

InChI=1/C14H10O7/c1-20-13(18)7-5-6-8(15)3-4-9(16)10(6)11(12(7)17)14(19)21-2/h3-5,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1145 kcal/mol

Physical Properties
Molecular Weight: 290.227 g/mol	logS: -3.05087	SlogP: 0.9006	Reactive groups: 1

Topological Properties
Globularity: 0.0322228	Sterimol/B1: 2.83512	Sterimol/B2: 3.32372	Sterimol/B3: 4.49716
Sterimol/B4: 6.90325	Sterimol/L: 13.584

Surface and Volume Properties
Accessible surface: 483.469	Positive charged surface: 315.125	Negative charged surface: 168.343	Volume: 242.5
Hydrophobic surface: 310.192	Hydrophilic surface: 173.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.