MMsINC Database Search


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MMsINC code: MMs00019389

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(cccc2)C(=O)CC1c1cc(O)ccc1

InChI:

InChI=1/C15H12O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-8,15-16H,9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8787 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.17688	SlogP: 3.1942	Reactive groups: 0

Topological Properties
Globularity: 0.0783805	Sterimol/B1: 3.15522	Sterimol/B2: 3.49479	Sterimol/B3: 3.80236
Sterimol/B4: 4.89899	Sterimol/L: 14.0894

Surface and Volume Properties
Accessible surface: 454.454	Positive charged surface: 255.755	Negative charged surface: 198.7	Volume: 228.375
Hydrophobic surface: 359.405	Hydrophilic surface: 95.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.