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MMsINC code: MMs02323798

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(CC=C(C)C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C12H14O3/c1-9(2)7-8-15-11-5-3-10(4-6-11)12(13)14/h3-7H,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6191 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.56169	SlogP: 2.7298	Reactive groups: 0

Topological Properties
Globularity: 0.0270703	Sterimol/B1: 2.12305	Sterimol/B2: 2.32995	Sterimol/B3: 3.55469
Sterimol/B4: 5.67893	Sterimol/L: 14.7945

Surface and Volume Properties
Accessible surface: 444.47	Positive charged surface: 269.308	Negative charged surface: 175.162	Volume: 209.5
Hydrophobic surface: 321.162	Hydrophilic surface: 123.308

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

MMs02323799
NCID-ZINC01691962