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MMsINC code: MMs02399539

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(\C(=C\C(O)=O)\c1ccccc1)CC

InChI:

InChI=1/C11H12O3/c1-2-14-10(8-11(12)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,12,13)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6289 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.27372	SlogP: 2.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0370816	Sterimol/B1: 2.2558	Sterimol/B2: 2.45625	Sterimol/B3: 2.90569
Sterimol/B4: 7.72747	Sterimol/L: 11.2251

Surface and Volume Properties
Accessible surface: 401.679	Positive charged surface: 237.137	Negative charged surface: 164.542	Volume: 189.875
Hydrophobic surface: 284.104	Hydrophilic surface: 117.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02399540
NCID-ZINC04743524