MMsINC Database Search


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

MMsINC code: MMs01526994

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C)c1c(cccc1OC)\C=C\1/CCc2c/1nc1c(cccc1)c2C(O)=O

InChI:

InChI=1/C22H19NO4/c1-26-18-9-5-6-14(21(18)27-2)12-13-10-11-16-19(22(24)25)15-7-3-4-8-17(15)23-20(13)16/h3-9,12H,10-11H2,1-2H3,(H,24,25)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.415 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -4.51916	SlogP: 4.43697	Reactive groups: 0

Topological Properties
Globularity: 0.0629135	Sterimol/B1: 3.73693	Sterimol/B2: 3.74957	Sterimol/B3: 4.56887
Sterimol/B4: 5.28244	Sterimol/L: 17.9553

Surface and Volume Properties
Accessible surface: 625.467	Positive charged surface: 411.028	Negative charged surface: 207.921	Volume: 344.375
Hydrophobic surface: 504.413	Hydrophilic surface: 121.054

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01526995
ENAMINE-ZINC03885084