MMsINC Database Search


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MMsINC code: MMs03546364

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1c2c(CC(O)C1c1ccc(O)cc1)cccc2

InChI:

InChI=1/C15H14O3/c16-12-7-5-10(6-8-12)15-13(17)9-11-3-1-2-4-14(11)18-15/h1-8,13,15-17H,9H2/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3942 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -2.82254	SlogP: 2.52477	Reactive groups: 0

Topological Properties
Globularity: 0.0895287	Sterimol/B1: 3.29451	Sterimol/B2: 3.71599	Sterimol/B3: 3.88625
Sterimol/B4: 4.44595	Sterimol/L: 14.6821

Surface and Volume Properties
Accessible surface: 461.796	Positive charged surface: 284.098	Negative charged surface: 177.697	Volume: 231.875
Hydrophobic surface: 369.344	Hydrophilic surface: 92.452

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: no related molecules available.