MMsINC Database Search


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MMsINC code: MMs00147211

Type: Ionized
Formula: C₁₉H₂₂NO₆-

SMILES:

o1c(cc(C(=O)NC(C(C)C)C(=O)[O-])c1C)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H23NO6/c1-10(2)17(19(22)23)20-18(21)13-9-15(26-11(13)3)12-6-7-14(24-4)16(8-12)25-5/h6-10,17H,1-5H3,(H,20,21)(H,22,23)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4376 kcal/mol

Physical Properties
Molecular Weight: 360.386 g/mol	logS: -4.92603	SlogP: 1.77652	Reactive groups: 0

Topological Properties
Globularity: 0.0346806	Sterimol/B1: 2.1039	Sterimol/B2: 3.6031	Sterimol/B3: 4.30651
Sterimol/B4: 8.463	Sterimol/L: 17.8857

Surface and Volume Properties
Accessible surface: 642.322	Positive charged surface: 430.208	Negative charged surface: 212.114	Volume: 344.125
Hydrophobic surface: 494.424	Hydrophilic surface: 147.898

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs00147210
ASINEX-ZINC00667363