MMsINC Database Search


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MMsINC code: MMs02253325

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(\C=C\C(OCC)=O)c1ccccc1

InChI:

InChI=1/C11H12O3/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8691 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.35168	SlogP: 2.1422	Reactive groups: 0

Topological Properties
Globularity: 0.00792822	Sterimol/B1: 2.37063	Sterimol/B2: 2.40063	Sterimol/B3: 3.65851
Sterimol/B4: 4.21981	Sterimol/L: 15.592

Surface and Volume Properties
Accessible surface: 431.724	Positive charged surface: 248.196	Negative charged surface: 183.528	Volume: 193.375
Hydrophobic surface: 364.195	Hydrophilic surface: 67.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.