MMsINC Database Search


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MMsINC code: MMs00063190

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(ccc(OCC)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C17H14O3/c1-2-19-13-8-9-14-15(12-6-4-3-5-7-12)11-17(18)20-16(14)10-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9587 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.92608	SlogP: 3.25329	Reactive groups: 0

Topological Properties
Globularity: 0.0536281	Sterimol/B1: 3.24622	Sterimol/B2: 3.47739	Sterimol/B3: 3.57903
Sterimol/B4: 7.36275	Sterimol/L: 14.3835

Surface and Volume Properties
Accessible surface: 500.501	Positive charged surface: 289.836	Negative charged surface: 210.666	Volume: 258.875
Hydrophobic surface: 404.277	Hydrophilic surface: 96.224

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.