MMsINC Database Search


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

MMsINC code: MMs02991020

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC(=O)c1ccccc1C(C(C)C)c1ccccc1

InChI:

InChI=1/C17H18O2/c1-12(2)16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17(18)19/h3-12,16H,1-2H3,(H,18,19)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3776 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.01632	SlogP: 4.1727	Reactive groups: 0

Topological Properties
Globularity: 0.451814	Sterimol/B1: 2.53797	Sterimol/B2: 3.94676	Sterimol/B3: 5.1194
Sterimol/B4: 6.90095	Sterimol/L: 11.6353

Surface and Volume Properties
Accessible surface: 471.172	Positive charged surface: 290.117	Negative charged surface: 181.055	Volume: 262.625
Hydrophobic surface: 362.107	Hydrophilic surface: 109.065

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

MMs02991021
PUBCHEM-ZINC03080799