MMsINC Database Search


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MMsINC code: MMs02599696

Type: Neutral
Formula: C₁₆H₁₀O₄

SMILES:

O1c2c(cccc2)C(=O)C=C1c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H10O4/c17-13-9-15(20-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16(18)19/h1-9H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2444 kcal/mol

Physical Properties
Molecular Weight: 266.252 g/mol	logS: -4.51789	SlogP: 3.001	Reactive groups: 1

Topological Properties
Globularity: 5.64764e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10484	Sterimol/B3: 3.89837
Sterimol/B4: 5.0313	Sterimol/L: 16.2456

Surface and Volume Properties
Accessible surface: 476.03	Positive charged surface: 236.191	Negative charged surface: 239.838	Volume: 241.875
Hydrophobic surface: 337.725	Hydrophilic surface: 138.305

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

MMs02599697
OTAVA-ZINC05548966