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MMsINC code: MMs03211733

Type: Ionized
Formula: C₁₇H₁₅N₂O₅-

SMILES:

O(C(=O)c1ccc(N)cc1NC(=O)c1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C17H16N2O5/c1-2-24-17(23)13-8-7-12(18)9-14(13)19-15(20)10-3-5-11(6-4-10)16(21)22/h3-9H,2,18H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3612 kcal/mol

Physical Properties
Molecular Weight: 327.316 g/mol	logS: -4.01454	SlogP: 1.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0363838	Sterimol/B1: 2.55668	Sterimol/B2: 2.64801	Sterimol/B3: 3.48373
Sterimol/B4: 10.5215	Sterimol/L: 15.2887

Surface and Volume Properties
Accessible surface: 579.07	Positive charged surface: 335.676	Negative charged surface: 243.393	Volume: 297.25
Hydrophobic surface: 348.313	Hydrophilic surface: 230.757

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

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Parent related molecule:

MMs03211732
PUBCHEM-ZINC05139823