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AURORAFEINCHEMIE-ZINC00544166

MMsINC code: MMs00447583

Type: Ionized
Formula: C₁₈H₁₉N₂O₅-

SMILES:

O(C)c1cc(OC)ccc1NC(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C18H20N2O5/c1-24-13-8-9-14(16(11-13)25-2)19-18(23)20-15(17(21)22)10-12-6-4-3-5-7-12/h3-9,11,15H,10H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5132 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.359 g/mol	logS: -3.61461	SlogP: 1.18647	Reactive groups: 0

Topological Properties
Globularity: 0.113118	Sterimol/B1: 3.10886	Sterimol/B2: 3.51068	Sterimol/B3: 5.16888
Sterimol/B4: 7.91002	Sterimol/L: 15.3318

Surface and Volume Properties
Accessible surface: 603.581	Positive charged surface: 404.113	Negative charged surface: 199.468	Volume: 324.625
Hydrophobic surface: 469.781	Hydrophilic surface: 133.8

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:

MMs00447582
AURORAFEINCHEMIE-ZINC00544166