MMsINC Database Search


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MMsINC code: MMs00645184

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O1c2c(C=C(CC(=O)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C17H12O3/c18-15(12-6-2-1-3-7-12)11-14-10-13-8-4-5-9-16(13)20-17(14)19/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.092 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.76176	SlogP: 3.262	Reactive groups: 0

Topological Properties
Globularity: 0.0696191	Sterimol/B1: 3.5986	Sterimol/B2: 3.6952	Sterimol/B3: 3.74135
Sterimol/B4: 4.64925	Sterimol/L: 16.4337

Surface and Volume Properties
Accessible surface: 491.674	Positive charged surface: 256.813	Negative charged surface: 234.861	Volume: 252.625
Hydrophobic surface: 410.558	Hydrophilic surface: 81.116

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.