MMsINC Database Search


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MMsINC code: MMs02137704

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

O1c2c(ccc(O)c2CC=C)C(=CC1=O)C

InChI:

InChI=1/C13H12O3/c1-3-4-10-11(14)6-5-9-8(2)7-12(15)16-13(9)10/h3,5-7,14H,1,4H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2239 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.89761	SlogP: 2.44297	Reactive groups: 0

Topological Properties
Globularity: 0.0680742	Sterimol/B1: 2.93353	Sterimol/B2: 3.13569	Sterimol/B3: 4.44428
Sterimol/B4: 5.77184	Sterimol/L: 12.4759

Surface and Volume Properties
Accessible surface: 423.65	Positive charged surface: 245.7	Negative charged surface: 177.949	Volume: 210.375
Hydrophobic surface: 279.103	Hydrophilic surface: 144.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.