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ASINEX-ZINC04170584

MMsINC code: MMs00314645

Type: Ionized
Formula: C₂₂H₂₀NO₆-

SMILES:

O(C)c1ccc(cc1)C1N(CCC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H21NO6/c1-13-3-5-15(6-4-13)20(26)18-19(14-7-9-16(29-2)10-8-14)23(12-11-17(24)25)22(28)21(18)27/h3-10,18-19H,11-12H2,1-2H3,(H,24,25)/p-1/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7802 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 394.403 g/mol	logS: -4.42345	SlogP: 1.19062	Reactive groups: 0

Topological Properties
Globularity: 0.128887	Sterimol/B1: 3.99231	Sterimol/B2: 4.90553	Sterimol/B3: 6.1103
Sterimol/B4: 8.272	Sterimol/L: 15.8908

Surface and Volume Properties
Accessible surface: 662.199	Positive charged surface: 368.344	Negative charged surface: 293.855	Volume: 365.875
Hydrophobic surface: 462.33	Hydrophilic surface: 199.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00314638
ASINEX-ZINC04170584