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MMsINC code: MMs02348336

Type: Ionized
Formula: C₁₆H₁₉N₂O₅-

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC1(CCCC1)C(=O)[O-]

InChI:

InChI=1/C16H20N2O5/c19-13(18-16(14(20)21)8-4-5-9-16)10-17-15(22)23-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,17,22)(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8749 kcal/mol

Physical Properties
Molecular Weight: 319.337 g/mol	logS: -2.99261	SlogP: 0.3581	Reactive groups: 0

Topological Properties
Globularity: 0.0589897	Sterimol/B1: 2.49698	Sterimol/B2: 3.96957	Sterimol/B3: 4.23894
Sterimol/B4: 5.68702	Sterimol/L: 18.1919

Surface and Volume Properties
Accessible surface: 581.411	Positive charged surface: 358.527	Negative charged surface: 222.884	Volume: 299.625
Hydrophobic surface: 407.222	Hydrophilic surface: 174.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02348335
NCID-ZINC01724333