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MMsINC code: MMs03211732

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3886 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.75409	SlogP: 2.396	Reactive groups: 0

Topological Properties
Globularity: 0.0272088	Sterimol/B1: 2.54617	Sterimol/B2: 2.56199	Sterimol/B3: 3.03389
Sterimol/B4: 10.5713	Sterimol/L: 15.3537

Surface and Volume Properties
Accessible surface: 584.986	Positive charged surface: 366.199	Negative charged surface: 218.787	Volume: 299
Hydrophobic surface: 348.176	Hydrophilic surface: 236.81

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03211733
PUBCHEM-ZINC05139823