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MMsINC code: MMs02412990

Type: Ionized
Formula: C₁₈H₂₂NO₇-

SMILES:

O(Cc1ccccc1)C(=O)C(NC(=O)C)(C(=O)CCC(OCC)=O)C[O-]

InChI:

InChI=1/C18H22NO7/c1-3-25-16(23)10-9-15(22)18(12-20,19-13(2)21)17(24)26-11-14-7-5-4-6-8-14/h4-8H,3,9-12H2,1-2H3,(H,19,21)/q-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0992 kcal/mol

Physical Properties
Molecular Weight: 364.374 g/mol	logS: -2.64609	SlogP: 1.214	Reactive groups: 1

Topological Properties
Globularity: 0.0440388	Sterimol/B1: 3.00384	Sterimol/B2: 4.19836	Sterimol/B3: 4.8906
Sterimol/B4: 5.19951	Sterimol/L: 20.171

Surface and Volume Properties
Accessible surface: 645.36	Positive charged surface: 380.372	Negative charged surface: 264.987	Volume: 342.75
Hydrophobic surface: 456.344	Hydrophilic surface: 189.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 1	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

search links for this molecule:

Parent related molecule:

MMs02412989
NCID-ZINC04887679