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MMsINC code: MMs03202084

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

Oc1ccc(cc1)C(N\C(=C\C(OC)=O)\C)C(O)=O

InChI:

InChI=1/C13H15NO5/c1-8(7-11(16)19-2)14-12(13(17)18)9-3-5-10(15)6-4-9/h3-7,12,14-15H,1-2H3,(H,17,18)/b8-7-/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0405 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -1.74617	SlogP: 1.2798	Reactive groups: 0

Topological Properties
Globularity: 0.111126	Sterimol/B1: 2.13554	Sterimol/B2: 2.25356	Sterimol/B3: 4.82086
Sterimol/B4: 7.37345	Sterimol/L: 13.6029

Surface and Volume Properties
Accessible surface: 491.909	Positive charged surface: 311.773	Negative charged surface: 180.137	Volume: 242.75
Hydrophobic surface: 327.445	Hydrophilic surface: 164.464

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs03202085
PUBCHEM-ZINC05114018