MMsINC Database Search


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MMsINC code: MMs03538582

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O1CC(Cc2c1cc(O)cc2)c1cc(O)ccc1

InChI:

InChI=1/C15H14O3/c16-13-3-1-2-10(7-13)12-6-11-4-5-14(17)8-15(11)18-9-12/h1-5,7-8,12,16-17H,6,9H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0025 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -2.59916	SlogP: 2.81647	Reactive groups: 0

Topological Properties
Globularity: 0.092009	Sterimol/B1: 2.40152	Sterimol/B2: 2.99382	Sterimol/B3: 4.62077
Sterimol/B4: 4.8147	Sterimol/L: 14.7328

Surface and Volume Properties
Accessible surface: 458.983	Positive charged surface: 288.414	Negative charged surface: 170.569	Volume: 233.25
Hydrophobic surface: 346.441	Hydrophilic surface: 112.542

Pharmacophoric Properties
Hydrogen bond donors: 2	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.