MMsINC Database Search


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MMsINC code: MMs02262324

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

O1C(C)(C(=O)C=CC1=O)c1ccccc1

InChI:

InChI=1/C12H10O3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15-12/h2-8H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2777 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -3.07983	SlogP: 1.8954	Reactive groups: 1

Topological Properties
Globularity: 0.427042	Sterimol/B1: 2.18183	Sterimol/B2: 2.59478	Sterimol/B3: 4.82665
Sterimol/B4: 6.38572	Sterimol/L: 9.92334

Surface and Volume Properties
Accessible surface: 383.943	Positive charged surface: 193.406	Negative charged surface: 190.537	Volume: 189.25
Hydrophobic surface: 283.605	Hydrophilic surface: 100.338

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.