MMsINC Database Search


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MMsINC code: MMs01597823

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O1c2c(OC(C)C1(O)C)cccc2

InChI:

InChI=1/C10H12O3/c1-7-10(2,11)13-9-6-4-3-5-8(9)12-7/h3-7,11H,1-2H3/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5762 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.14232	SlogP: 1.5548	Reactive groups: 0

Topological Properties
Globularity: 0.161084	Sterimol/B1: 2.10433	Sterimol/B2: 2.56729	Sterimol/B3: 4.54726
Sterimol/B4: 5.29048	Sterimol/L: 11.0007

Surface and Volume Properties
Accessible surface: 363.604	Positive charged surface: 224.525	Negative charged surface: 139.079	Volume: 174
Hydrophobic surface: 266.351	Hydrophilic surface: 97.253

Pharmacophoric Properties
Hydrogen bond donors: 1	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.