MMsINC Database Search


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MMsINC code: MMs01085050

Type: Neutral
Formula: C₁₂H₁₀O₃

SMILES:

Oc1ccc2c(cc(O)cc2)c1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7965 kcal/mol

Physical Properties
Molecular Weight: 202.209 g/mol	logS: -2.85113	SlogP: 2.4536	Reactive groups: 0

Topological Properties
Globularity: 0.0678448	Sterimol/B1: 2.11357	Sterimol/B2: 2.36281	Sterimol/B3: 4.04497
Sterimol/B4: 6.87054	Sterimol/L: 10.6117

Surface and Volume Properties
Accessible surface: 385.045	Positive charged surface: 211.527	Negative charged surface: 163.772	Volume: 189.625
Hydrophobic surface: 258.991	Hydrophilic surface: 126.054

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: no related molecules available.