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AURORAFEINCHEMIE-ZINC06602083

MMsINC code: MMs00477117

Type: Ionized
Formula: C₂₀H₂₅N₂O₆-

SMILES:

o1nc(C)c(COc2ccc(cc2OC)C(=O)NC(C(CC)C)C(=O)[O-])c1C

InChI:

InChI=1/C20H26N2O6/c1-6-11(2)18(20(24)25)21-19(23)14-7-8-16(17(9-14)26-5)27-10-15-12(3)22-28-13(15)4/h7-9,11,18H,6,10H2,1-5H3,(H,21,23)(H,24,25)/p-1/t11-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6776 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.428 g/mol	logS: -4.17506	SlogP: 2.03984	Reactive groups: 0

Topological Properties
Globularity: 0.0581058	Sterimol/B1: 2.05116	Sterimol/B2: 5.37444	Sterimol/B3: 5.59832
Sterimol/B4: 6.07455	Sterimol/L: 19.1975

Surface and Volume Properties
Accessible surface: 672.656	Positive charged surface: 409.945	Negative charged surface: 262.711	Volume: 375.875
Hydrophobic surface: 491.208	Hydrophilic surface: 181.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00477116
AURORAFEINCHEMIE-ZINC06602083