MMsINC Database Search


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MMsINC code: MMs00003528

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(cc(O)cc2)C(=O)CC1c1ccccc1

InChI:

InChI=1/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/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)=53.481 kcal/mol

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

Topological Properties
Globularity: 0.0615004	Sterimol/B1: 3.1306	Sterimol/B2: 3.2319	Sterimol/B3: 3.48297
Sterimol/B4: 5.28023	Sterimol/L: 14.7002

Surface and Volume Properties
Accessible surface: 454.087	Positive charged surface: 253.163	Negative charged surface: 200.923	Volume: 228.875
Hydrophobic surface: 358.583	Hydrophilic surface: 95.504

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.