MMsINC Database Search


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MMsINC code: MMs00006727

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O=C(C)c1cc(cc(c1)C(=O)C)C(=O)C

InChI:

InChI=1/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4327 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -2.32169	SlogP: 2.2944	Reactive groups: 0

Topological Properties
Globularity: 0.0263191	Sterimol/B1: 2.38526	Sterimol/B2: 2.40842	Sterimol/B3: 3.35022
Sterimol/B4: 6.95494	Sterimol/L: 11.6414

Surface and Volume Properties
Accessible surface: 416.456	Positive charged surface: 217.643	Negative charged surface: 198.813	Volume: 198.25
Hydrophobic surface: 290.113	Hydrophilic surface: 126.343

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.