MMsINC Database Search


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

MMsINC code: MMs02313957

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

OC(=O)C(C(C)c1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H20O2/c1-17(18-11-5-2-6-12-18)22(21(23)24,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.473 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -5.27736	SlogP: 4.861	Reactive groups: 0

Topological Properties
Globularity: 0.250299	Sterimol/B1: 2.26962	Sterimol/B2: 4.11711	Sterimol/B3: 6.8307
Sterimol/B4: 6.86105	Sterimol/L: 14.249

Surface and Volume Properties
Accessible surface: 523.948	Positive charged surface: 312.949	Negative charged surface: 210.998	Volume: 318.75
Hydrophobic surface: 456.378	Hydrophilic surface: 67.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02313958
NCID-ZINC01679377