MMsINC Database Search


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MMsINC code: MMs02628068

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

o1c2c(cccc2)c(C)c1C=C(C(=O)C)C(=O)C

InChI:

InChI=1/C15H14O3/c1-9-12-6-4-5-7-14(12)18-15(9)8-13(10(2)16)11(3)17/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1922 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -4.30999	SlogP: 3.30262	Reactive groups: 1

Topological Properties
Globularity: 0.0294198	Sterimol/B1: 1.969	Sterimol/B2: 2.80974	Sterimol/B3: 3.41175
Sterimol/B4: 7.31762	Sterimol/L: 13.9853

Surface and Volume Properties
Accessible surface: 460.234	Positive charged surface: 249.958	Negative charged surface: 205.276	Volume: 238
Hydrophobic surface: 391.611	Hydrophilic surface: 68.623

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.