MMsINC Database Search


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MMsINC code: MMs03021125

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(C)c1c(cccc1OC)CC(O)C

InChI:

InChI=1/C11H16O3/c1-8(12)7-9-5-4-6-10(13-2)11(9)14-3/h4-6,8,12H,7H2,1-3H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1072 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.64534	SlogP: 1.62707	Reactive groups: 0

Topological Properties
Globularity: 0.126918	Sterimol/B1: 3.31225	Sterimol/B2: 3.62028	Sterimol/B3: 4.71576
Sterimol/B4: 5.04204	Sterimol/L: 12.2918

Surface and Volume Properties
Accessible surface: 421.244	Positive charged surface: 332.022	Negative charged surface: 89.2226	Volume: 204.25
Hydrophobic surface: 353.549	Hydrophilic surface: 67.695

Pharmacophoric Properties
Hydrogen bond donors: 1	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.