MMsINC Database Search


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MMsINC code: MMs00459531

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(O)=C(CC)C1=O

InChI:

InChI=1/C15H12O3/c1-2-10-14(16)13-11-6-4-3-5-9(11)7-8-12(13)18-15(10)17/h3-8,16H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9977 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -4.85513	SlogP: 3.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0328592	Sterimol/B1: 2.112	Sterimol/B2: 3.49092	Sterimol/B3: 4.05712
Sterimol/B4: 5.80081	Sterimol/L: 13.0492

Surface and Volume Properties
Accessible surface: 426.105	Positive charged surface: 238.199	Negative charged surface: 178.014	Volume: 226.625
Hydrophobic surface: 328.903	Hydrophilic surface: 97.202

Pharmacophoric Properties
Hydrogen bond donors: 1	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.