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MMsINC code: MMs01346449

Type: Tautomer
Formula: C₁₂H₁₂O₃

SMILES:

o1cc(c2c1cc(cc2)CC)CC(O)=O

InChI:

InChI=1/C12H12O3/c1-2-8-3-4-10-9(6-12(13)14)7-15-11(10)5-8/h3-5,7H,2,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9843 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.85022	SlogP: 2.62224	Reactive groups: 0

Topological Properties
Globularity: 0.0632355	Sterimol/B1: 2.35986	Sterimol/B2: 3.53029	Sterimol/B3: 3.87495
Sterimol/B4: 4.39674	Sterimol/L: 13.62

Surface and Volume Properties
Accessible surface: 412.139	Positive charged surface: 247.442	Negative charged surface: 160.988	Volume: 198
Hydrophobic surface: 284.38	Hydrophilic surface: 127.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01346448
ENAMINE-ZINC03278201