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MMsINC code: MMs02936863

Type: Ionized
Formula: C₁₆H₁₅N₂O₅-

SMILES:

O=C\1N(CCCC)C(=O)NC(=O)/C/1=C/c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H16N2O5/c1-2-3-8-18-14(20)12(13(19)17-16(18)23)9-10-4-6-11(7-5-10)15(21)22/h4-7,9H,2-3,8H2,1H3,(H,21,22)(H,17,19,23)/p-1/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.140233 kcal/mol

Physical Properties
Molecular Weight: 315.305 g/mol	logS: -3.97916	SlogP: 0.312	Reactive groups: 0

Topological Properties
Globularity: 0.058084	Sterimol/B1: 2.46864	Sterimol/B2: 2.70175	Sterimol/B3: 4.01932
Sterimol/B4: 5.79873	Sterimol/L: 18.3578

Surface and Volume Properties
Accessible surface: 546.676	Positive charged surface: 316.849	Negative charged surface: 229.827	Volume: 285.75
Hydrophobic surface: 305.499	Hydrophilic surface: 241.177

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02936862
PUBCHEM-ZINC02847428