MMsINC Database Search


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

MMsINC code: MMs02255016

Type: Neutral
Formula: C₁₉H₁₈O₂

SMILES:

O(C)c1cc2c(c3c(C4=CCCC4(CC3=O)C)cc2)cc1

InChI:

InChI=1/C19H18O2/c1-19-9-3-4-16(19)15-7-5-12-10-13(21-2)6-8-14(12)18(15)17(20)11-19/h4-8,10H,3,9,11H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2884 kcal/mol

Physical Properties
Molecular Weight: 278.351 g/mol	logS: -5.26891	SlogP: 4.6183	Reactive groups: 0

Topological Properties
Globularity: 0.0462838	Sterimol/B1: 2.04818	Sterimol/B2: 3.12808	Sterimol/B3: 4.81252
Sterimol/B4: 6.0316	Sterimol/L: 15.5594

Surface and Volume Properties
Accessible surface: 488.594	Positive charged surface: 315.676	Negative charged surface: 162.655	Volume: 279.5
Hydrophobic surface: 419.705	Hydrophilic surface: 68.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.