MMsINC Database Search


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MMsINC code: MMs02521647

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(ccc(OC)c2C)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4294 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.31225	SlogP: 2.32592	Reactive groups: 0

Topological Properties
Globularity: 0.0244041	Sterimol/B1: 2.10882	Sterimol/B2: 2.37778	Sterimol/B3: 2.51116
Sterimol/B4: 6.5059	Sterimol/L: 12.1901

Surface and Volume Properties
Accessible surface: 407.948	Positive charged surface: 266.39	Negative charged surface: 141.558	Volume: 197.375
Hydrophobic surface: 344.001	Hydrophilic surface: 63.947

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