MMsINC Database Search


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MMsINC code: MMs02411473

Type: Neutral
Formula: C₁₃H₁₀O₃

SMILES:

o1cccc1C(=O)\C=C(/O)\c1ccccc1

InChI:

InChI=1/C13H10O3/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-9,14H/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9389 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.38916	SlogP: 3.0614	Reactive groups: 1

Topological Properties
Globularity: 0.00201107	Sterimol/B1: 2.19887	Sterimol/B2: 2.33398	Sterimol/B3: 3.30943
Sterimol/B4: 5.07319	Sterimol/L: 14.5587

Surface and Volume Properties
Accessible surface: 420.455	Positive charged surface: 208.841	Negative charged surface: 211.614	Volume: 203.875
Hydrophobic surface: 355.38	Hydrophilic surface: 65.075

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02411476 NCID-ZINC04877717	MMs02411477 NCID-ZINC04877717	MMs02411474 NCID-ZINC04877717
MMs02411475 NCID-ZINC04877717