MMsINC Database Search


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MMsINC code: MMs00023445

Type: Neutral
Formula: C₁₀H₁₄O₃

SMILES:

Oc1c(O)cc(cc1O)C(C)(C)C

InChI:

InChI=1/C10H14O3/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7314 kcal/mol

Physical Properties
Molecular Weight: 182.219 g/mol	logS: -2.31861	SlogP: 2.1009	Reactive groups: 0

Topological Properties
Globularity: 0.145678	Sterimol/B1: 2.39896	Sterimol/B2: 3.4393	Sterimol/B3: 4.83934
Sterimol/B4: 4.88272	Sterimol/L: 10.5756

Surface and Volume Properties
Accessible surface: 383.733	Positive charged surface: 253.049	Negative charged surface: 130.684	Volume: 178.875
Hydrophobic surface: 186.718	Hydrophilic surface: 197.015

Pharmacophoric Properties
Hydrogen bond donors: 3	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.