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MMsINC code: MMs02334478

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O=C1c2c(CC(C(O)=O)C1C)cccc2

InChI:

InChI=1/C12H12O3/c1-7-10(12(14)15)6-8-4-2-3-5-9(8)11(7)13/h2-5,7,10H,6H2,1H3,(H,14,15)/t7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2601 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -1.70967	SlogP: 1.76227	Reactive groups: 0

Topological Properties
Globularity: 0.122593	Sterimol/B1: 2.01932	Sterimol/B2: 3.06859	Sterimol/B3: 4.46793
Sterimol/B4: 5.43759	Sterimol/L: 11.6021

Surface and Volume Properties
Accessible surface: 387.195	Positive charged surface: 219.701	Negative charged surface: 167.494	Volume: 193
Hydrophobic surface: 247.56	Hydrophilic surface: 139.635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02334479
NCID-ZINC01706053