MMsINC Database Search


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MMsINC code: MMs02099773

Type: Neutral
Formula: C₁₇H₁₂O₄

SMILES:

O1c2c(cc(cc2)C)C(=O)C(C(O)=O)=C1c1ccccc1

InChI:

InChI=1/C17H12O4/c1-10-7-8-13-12(9-10)15(18)14(17(19)20)16(21-13)11-5-3-2-4-6-11/h2-9H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3498 kcal/mol

Physical Properties
Molecular Weight: 280.279 g/mol	logS: -5.02784	SlogP: 3.06602	Reactive groups: 1

Topological Properties
Globularity: 0.0390571	Sterimol/B1: 2.94279	Sterimol/B2: 3.4249	Sterimol/B3: 4.26568
Sterimol/B4: 5.00291	Sterimol/L: 15.0922

Surface and Volume Properties
Accessible surface: 492.135	Positive charged surface: 266.912	Negative charged surface: 225.223	Volume: 257.75
Hydrophobic surface: 373.882	Hydrophilic surface: 118.253

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

MMs02099774
KEYORGANICS-ZINC01391222