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PUBCHEM-ZINC03906715

MMsINC code: MMs03084116

Type: Ionized
Formula: C₂₀H₁₇N₂O₅-

SMILES:

O1c2c(OCC1CNC(=O)Cc1c3c([nH]c1C(=O)[O-])cccc3)cccc2

InChI:

InChI=1/C20H18N2O5/c23-18(21-10-12-11-26-16-7-3-4-8-17(16)27-12)9-14-13-5-1-2-6-15(13)22-19(14)20(24)25/h1-8,12,22H,9-11H2,(H,21,23)(H,24,25)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0914 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 365.365 g/mol	logS: -4.30909	SlogP: 1.03007	Reactive groups: 0

Topological Properties
Globularity: 0.062308	Sterimol/B1: 2.45076	Sterimol/B2: 2.70079	Sterimol/B3: 4.8381
Sterimol/B4: 7.48601	Sterimol/L: 18.7732

Surface and Volume Properties
Accessible surface: 607.862	Positive charged surface: 352.534	Negative charged surface: 250.621	Volume: 327.5
Hydrophobic surface: 468.556	Hydrophilic surface: 139.306

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs03084115
PUBCHEM-ZINC03906715