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ASINEX-ZINC04170595

MMsINC code: MMs00314672

Type: Ionized
Formula: C₂₂H₁₈NO₇-

SMILES:

O1c2cc(ccc2OC1)C1N(CCC(=O)[O-])C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H19NO7/c1-12-2-4-13(5-3-12)20(26)18-19(14-6-7-15-16(10-14)30-11-29-15)23(9-8-17(24)25)22(28)21(18)27/h2-7,10,18-19H,8-9,11H2,1H3,(H,24,25)/p-1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2881 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.386 g/mol	logS: -4.32817	SlogP: 0.91072	Reactive groups: 0

Topological Properties
Globularity: 0.248313	Sterimol/B1: 2.54125	Sterimol/B2: 3.43333	Sterimol/B3: 6.69263
Sterimol/B4: 8.48864	Sterimol/L: 15.1974

Surface and Volume Properties
Accessible surface: 627.097	Positive charged surface: 342.585	Negative charged surface: 284.513	Volume: 365.75
Hydrophobic surface: 379.023	Hydrophilic surface: 248.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00314666
ASINEX-ZINC04170595