MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02219675

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O=C(C)c1ccc(cc1)C1CC1c1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H18O2/c1-12(20)14-3-7-16(8-4-14)18-11-19(18)17-9-5-15(6-10-17)13(2)21/h3-10,18-19H,11H2,1-2H3/t18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5032 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -4.9139	SlogP: 4.3629	Reactive groups: 0

Topological Properties
Globularity: 0.234418	Sterimol/B1: 3.20281	Sterimol/B2: 3.26471	Sterimol/B3: 4.42451
Sterimol/B4: 8.09512	Sterimol/L: 12.2762

Surface and Volume Properties
Accessible surface: 521.017	Positive charged surface: 307.164	Negative charged surface: 213.853	Volume: 288
Hydrophobic surface: 420.618	Hydrophilic surface: 100.399

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.