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MMsINC code: MMs00765803

Type: Neutral
Formula: C₁₆H₁₈N₂O₅

SMILES:

OC(C#Cc1ccccc1C(=O)NC(CC(=O)N)C(O)=O)(C)C

InChI:

InChI=1/C16H18N2O5/c1-16(2,23)8-7-10-5-3-4-6-11(10)14(20)18-12(15(21)22)9-13(17)19/h3-6,12,23H,9H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0649 kcal/mol

Physical Properties
Molecular Weight: 318.329 g/mol	logS: -3.04101	SlogP: -0.132592	Reactive groups: 0

Topological Properties
Globularity: 0.131122	Sterimol/B1: 2.38135	Sterimol/B2: 3.61038	Sterimol/B3: 4.9729
Sterimol/B4: 9.30153	Sterimol/L: 14.4644

Surface and Volume Properties
Accessible surface: 576.767	Positive charged surface: 356.158	Negative charged surface: 220.609	Volume: 294.25
Hydrophobic surface: 298.378	Hydrophilic surface: 278.389

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00765804
CHEMBRIDGE-ZINC04196125