MMsINC Database Search


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

MMsINC code: MMs03068393

Type: Ionized
Formula: C₂₀H₂₀NO₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C20H21NO6/c1-24-12-5-6-15-13(9-12)14(10-18(22)23)19(21-15)11-7-16(25-2)20(27-4)17(8-11)26-3/h5-9,21H,10H2,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3413 kcal/mol

Physical Properties
Molecular Weight: 370.381 g/mol	logS: -4.5628	SlogP: 2.16167	Reactive groups: 0

Topological Properties
Globularity: 0.123179	Sterimol/B1: 3.2498	Sterimol/B2: 5.38071	Sterimol/B3: 5.93132
Sterimol/B4: 6.12433	Sterimol/L: 18.1001

Surface and Volume Properties
Accessible surface: 637.852	Positive charged surface: 472.336	Negative charged surface: 160.941	Volume: 350
Hydrophobic surface: 510.658	Hydrophilic surface: 127.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs03068392
PUBCHEM-ZINC03746343