MMsINC Database Search


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MMsINC code: MMs02319281

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O(C(=O)C)c1c(cc(cc1OC)C)C=O

InChI:

InChI=1/C11H12O4/c1-7-4-9(6-12)11(15-8(2)13)10(5-7)14-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.096 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.26881	SlogP: 1.74142	Reactive groups: 1

Topological Properties
Globularity: 0.0535963	Sterimol/B1: 2.84192	Sterimol/B2: 2.94978	Sterimol/B3: 4.80311
Sterimol/B4: 6.40134	Sterimol/L: 11.7938

Surface and Volume Properties
Accessible surface: 419.701	Positive charged surface: 273.591	Negative charged surface: 146.11	Volume: 197.75
Hydrophobic surface: 321.867	Hydrophilic surface: 97.834

Pharmacophoric Properties
Hydrogen bond donors: 0	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.