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MMsINC code: MMs03924465

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

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

InChI:

InChI=1/C11H12O3/c1-8(11(12)13)7-9-5-3-4-6-10(9)14-2/h3-7H,1-2H3,(H,12,13)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4997 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -1.92743	SlogP: 2.1831	Reactive groups: 0

Topological Properties
Globularity: 0.0590824	Sterimol/B1: 2.19343	Sterimol/B2: 3.54518	Sterimol/B3: 4.02684
Sterimol/B4: 5.67129	Sterimol/L: 11.638

Surface and Volume Properties
Accessible surface: 394.03	Positive charged surface: 254.273	Negative charged surface: 139.756	Volume: 188.625
Hydrophobic surface: 295.827	Hydrophilic surface: 98.203

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

MMs03924466
SIAL-ZINC04582834