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AURORAFEINCHEMIE-ZINC03863594

MMsINC code: MMs00457468

Type: Ionized
Formula: C₁₈H₁₇N₂O₅-

SMILES:

O1CCOc2c1cc(NC(=O)NC(Cc1ccccc1)C(=O)[O-])cc2

InChI:

InChI=1/C18H18N2O5/c21-17(22)14(10-12-4-2-1-3-5-12)20-18(23)19-13-6-7-15-16(11-13)25-9-8-24-15/h1-7,11,14H,8-10H2,(H,21,22)(H2,19,20,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7571 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.343 g/mol	logS: -3.76345	SlogP: 0.94047	Reactive groups: 0

Topological Properties
Globularity: 0.0644079	Sterimol/B1: 2.56456	Sterimol/B2: 3.35309	Sterimol/B3: 3.57873
Sterimol/B4: 9.12339	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 584.751	Positive charged surface: 361.315	Negative charged surface: 223.436	Volume: 312.375
Hydrophobic surface: 437.674	Hydrophilic surface: 147.077

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:

MMs00457467
AURORAFEINCHEMIE-ZINC03863594