MMsINC Database Search


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MMsINC code: MMs02114317

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

o1c(ccc1\C=C\C(=O)c1ccccc1)C=O

InChI:

InChI=1/C14H10O3/c15-10-13-7-6-12(17-13)8-9-14(16)11-4-2-1-3-5-11/h1-10H/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4929 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -3.87411	SlogP: 2.9882	Reactive groups: 1

Topological Properties
Globularity: 1.25104e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09879	Sterimol/B3: 3.67316
Sterimol/B4: 5.35802	Sterimol/L: 14.5939

Surface and Volume Properties
Accessible surface: 464.778	Positive charged surface: 236.112	Negative charged surface: 228.666	Volume: 219.375
Hydrophobic surface: 355.215	Hydrophilic surface: 109.563

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.