MMsINC Database Search


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MMsINC code: MMs02232738

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)\C(=C/OC)\c1ccccc1)C

InChI:

InChI=1/C11H12O3/c1-13-8-10(11(12)14-2)9-6-4-3-5-7-9/h3-8H,1-2H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1035 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.06963	SlogP: 1.8469	Reactive groups: 0

Topological Properties
Globularity: 0.132709	Sterimol/B1: 2.18244	Sterimol/B2: 3.1156	Sterimol/B3: 3.54483
Sterimol/B4: 7.71529	Sterimol/L: 12.3543

Surface and Volume Properties
Accessible surface: 428.305	Positive charged surface: 309.742	Negative charged surface: 118.564	Volume: 193.625
Hydrophobic surface: 392.621	Hydrophilic surface: 35.684

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.