MMsINC Database Search


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MMsINC code: MMs02138025

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(C)C1O

InChI:

InChI=1/C11H12O4/c1-6-10(12)8-4-3-7(14-2)5-9(8)15-11(6)13/h3-6,11,13H,1-2H3/t6-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5355 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -1.70127	SlogP: 1.2248	Reactive groups: 0

Topological Properties
Globularity: 0.0801221	Sterimol/B1: 2.00091	Sterimol/B2: 3.66028	Sterimol/B3: 4.52022
Sterimol/B4: 4.53344	Sterimol/L: 12.3336

Surface and Volume Properties
Accessible surface: 396.851	Positive charged surface: 265.279	Negative charged surface: 131.572	Volume: 191.875
Hydrophobic surface: 273.82	Hydrophilic surface: 123.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.