MMsINC Database Search


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

MMsINC code: MMs03207852

Type: Neutral
Formula: C₁₉H₁₆O

SMILES:

OC1(Cc2c3c1cccc3c1c(c2)cccc1)\C=C\C

InChI:

InChI=1/C19H16O/c1-2-10-19(20)12-14-11-13-6-3-4-7-15(13)16-8-5-9-17(19)18(14)16/h2-11,20H,12H2,1H3/b10-2+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1784 kcal/mol

Physical Properties
Molecular Weight: 260.336 g/mol	logS: -5.92216	SlogP: 4.62427	Reactive groups: 0

Topological Properties
Globularity: 0.0615585	Sterimol/B1: 2.12645	Sterimol/B2: 4.13784	Sterimol/B3: 4.93682
Sterimol/B4: 5.73568	Sterimol/L: 15.255

Surface and Volume Properties
Accessible surface: 490.497	Positive charged surface: 271.06	Negative charged surface: 196.425	Volume: 268.75
Hydrophobic surface: 445.72	Hydrophilic surface: 44.777

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.