MMsINC Database Search


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

MMsINC code: MMs02287739

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O=C/1c2cc(C)c(cc2C\C\1=C/c1ccc(cc1C(O)=O)C)C

InChI:

InChI=1/C20H18O3/c1-11-4-5-14(18(6-11)20(22)23)9-16-10-15-7-12(2)13(3)8-17(15)19(16)21/h4-9H,10H2,1-3H3,(H,22,23)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2902 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.54813	SlogP: 4.13243	Reactive groups: 1

Topological Properties
Globularity: 0.0344449	Sterimol/B1: 2.49501	Sterimol/B2: 3.0289	Sterimol/B3: 3.30689
Sterimol/B4: 7.17081	Sterimol/L: 15.9382

Surface and Volume Properties
Accessible surface: 560.934	Positive charged surface: 329.726	Negative charged surface: 231.208	Volume: 302.125
Hydrophobic surface: 430.712	Hydrophilic surface: 130.222

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02287740
NCID-ZINC01647216