MMsINC Database Search


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MMsINC code: MMs00003530

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(ccc(O)c2)C(=O)CC1c1ccccc1

InChI:

InChI=1/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6545 kcal/mol

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

Topological Properties
Globularity: 0.0687162	Sterimol/B1: 3.09579	Sterimol/B2: 3.24312	Sterimol/B3: 3.40979
Sterimol/B4: 5.68337	Sterimol/L: 14.066

Surface and Volume Properties
Accessible surface: 452.095	Positive charged surface: 252.585	Negative charged surface: 199.51	Volume: 227
Hydrophobic surface: 356.866	Hydrophilic surface: 95.229

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.