MMsINC Database Search


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

MMsINC code: MMs02350865

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC(C(=O)c1ccccc1)(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2/c22-20(18-12-6-2-7-13-18)21(23,19-14-8-3-9-15-19)16-17-10-4-1-5-11-17/h1-15,23H,16H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.662 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -5.08452	SlogP: 4.31127	Reactive groups: 0

Topological Properties
Globularity: 0.237441	Sterimol/B1: 3.5409	Sterimol/B2: 4.0188	Sterimol/B3: 4.03264
Sterimol/B4: 7.19533	Sterimol/L: 13.9511

Surface and Volume Properties
Accessible surface: 532.568	Positive charged surface: 294.3	Negative charged surface: 238.267	Volume: 307.25
Hydrophobic surface: 510.777	Hydrophilic surface: 21.791

Pharmacophoric Properties
Hydrogen bond donors: 1	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.