MMsINC Database Search


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MMsINC code: MMs02340241

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O)C

InChI:

InChI=1/C11H16O4/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-7,12H,1-4H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9128 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -1.63425	SlogP: 1.8612	Reactive groups: 0

Topological Properties
Globularity: 0.12445	Sterimol/B1: 2.05046	Sterimol/B2: 4.00124	Sterimol/B3: 4.57821
Sterimol/B4: 6.92336	Sterimol/L: 11.6613

Surface and Volume Properties
Accessible surface: 437.508	Positive charged surface: 366.657	Negative charged surface: 70.8509	Volume: 210
Hydrophobic surface: 350.523	Hydrophilic surface: 86.985

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