MMsINC Database Search


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MMsINC code: MMs00021514

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(CCOC(=O)C=C)c1ccccc1

InChI:

InChI=1/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2491 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.33966	SlogP: 1.7946	Reactive groups: 0

Topological Properties
Globularity: 0.0422859	Sterimol/B1: 2.43867	Sterimol/B2: 2.95693	Sterimol/B3: 3.48385
Sterimol/B4: 4.72579	Sterimol/L: 14.8218

Surface and Volume Properties
Accessible surface: 432.283	Positive charged surface: 253.464	Negative charged surface: 178.82	Volume: 195
Hydrophobic surface: 346.453	Hydrophilic surface: 85.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.