MMsINC Database Search


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MMsINC code: MMs00335402

Type: Neutral
Formula: C₁₀H₈O₄

SMILES:

O1c2c(c(O)c(cc2)C)C(O)=CC1=O

InChI:

InChI=1/C10H8O4/c1-5-2-3-7-9(10(5)13)6(11)4-8(12)14-7/h2-4,11,13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4668 kcal/mol

Physical Properties
Molecular Weight: 192.17 g/mol	logS: -2.2436	SlogP: 1.51852	Reactive groups: 0

Topological Properties
Globularity: 0.0170251	Sterimol/B1: 2.0957	Sterimol/B2: 2.50379	Sterimol/B3: 3.54689
Sterimol/B4: 5.15022	Sterimol/L: 11.2487

Surface and Volume Properties
Accessible surface: 359.861	Positive charged surface: 210.714	Negative charged surface: 149.147	Volume: 168.375
Hydrophobic surface: 221.158	Hydrophilic surface: 138.703

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: no related molecules available.