MMsINC Database Search


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MMsINC code: MMs02685888

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(cc(OCc3ccccc3)cc2)C(=CC1=O)C

InChI:

InChI=1/C17H14O3/c1-12-9-17(18)20-16-8-7-14(10-15(12)16)19-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1771 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.91968	SlogP: 3.8543	Reactive groups: 0

Topological Properties
Globularity: 0.0523546	Sterimol/B1: 2.01044	Sterimol/B2: 3.61457	Sterimol/B3: 3.62092
Sterimol/B4: 7.26713	Sterimol/L: 16.4281

Surface and Volume Properties
Accessible surface: 511.253	Positive charged surface: 276.289	Negative charged surface: 234.964	Volume: 260.25
Hydrophobic surface: 435.31	Hydrophilic surface: 75.943

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.