MMsINC Database Search


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MMsINC code: MMs02147441

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

Oc1c2c(cc(C)c1C(=O)C)cc(cc2O)C

InChI:

InChI=1/C14H14O3/c1-7-4-10-6-8(2)12(9(3)15)14(17)13(10)11(16)5-7/h4-6,16-17H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9168 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -3.79897	SlogP: 3.07044	Reactive groups: 0

Topological Properties
Globularity: 0.0415663	Sterimol/B1: 2.86755	Sterimol/B2: 3.58594	Sterimol/B3: 4.00445
Sterimol/B4: 5.3898	Sterimol/L: 13.0106

Surface and Volume Properties
Accessible surface: 433.715	Positive charged surface: 250.502	Negative charged surface: 173.272	Volume: 224
Hydrophobic surface: 331.936	Hydrophilic surface: 101.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.