MMsINC Database Search


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MMsINC code: MMs00382650

Type: Neutral
Formula: C₁₅H₁₀O₃

SMILES:

O1C(=C\C(=C/c2occc2)\C1=O)c1ccccc1

InChI:

InChI=1/C15H10O3/c16-15-12(9-13-7-4-8-17-13)10-14(18-15)11-5-2-1-3-6-11/h1-10H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9175 kcal/mol

Physical Properties
Molecular Weight: 238.242 g/mol	logS: -4.84191	SlogP: 3.2609	Reactive groups: 0

Topological Properties
Globularity: 1.52048e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09921	Sterimol/B3: 3.63056
Sterimol/B4: 3.75659	Sterimol/L: 16.1641

Surface and Volume Properties
Accessible surface: 459.349	Positive charged surface: 234.862	Negative charged surface: 224.487	Volume: 228.75
Hydrophobic surface: 410.7	Hydrophilic surface: 48.649

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.