MMsINC Database Search


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MMsINC code: MMs02356369

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1C(C(O)=O)(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H12O3/c16-14(17)15(12-9-5-2-6-10-12)13(18-15)11-7-3-1-4-8-11/h1-10,13H,(H,16,17)/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5569 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.41366	SlogP: 3.145	Reactive groups: 1

Topological Properties
Globularity: 0.0711766	Sterimol/B1: 2.83346	Sterimol/B2: 3.74305	Sterimol/B3: 3.82435
Sterimol/B4: 4.80241	Sterimol/L: 14.1036

Surface and Volume Properties
Accessible surface: 447.094	Positive charged surface: 238.552	Negative charged surface: 208.543	Volume: 230.75
Hydrophobic surface: 360.813	Hydrophilic surface: 86.281

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02356370
NCID-ZINC01733981