MMsINC Database Search


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MMsINC code: MMs00842004

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1c2c(C=C(CC(=O)c3ccc(cc3)CC)C1=O)cccc2

InChI:

InChI=1/C19H16O3/c1-2-13-7-9-14(10-8-13)17(20)12-16-11-15-5-3-4-6-18(15)22-19(16)21/h3-11H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.675 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.7509	SlogP: 3.82437	Reactive groups: 0

Topological Properties
Globularity: 0.0465594	Sterimol/B1: 3.41239	Sterimol/B2: 3.67406	Sterimol/B3: 3.91116
Sterimol/B4: 4.6701	Sterimol/L: 18.6165

Surface and Volume Properties
Accessible surface: 546.898	Positive charged surface: 309.274	Negative charged surface: 237.624	Volume: 286.25
Hydrophobic surface: 445.633	Hydrophilic surface: 101.265

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.