MMsINC Database Search


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MMsINC code: MMs03379833

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(C(=O)CN)c1ccccc1-c1ccc(cc1)CCC(=O)[O-]

InChI:

InChI=1/C17H17NO4/c18-11-17(21)22-15-4-2-1-3-14(15)13-8-5-12(6-9-13)7-10-16(19)20/h1-6,8-9H,7,10-11,18H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7954 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -4.02202	SlogP: 0.90017	Reactive groups: 0

Topological Properties
Globularity: 0.0832994	Sterimol/B1: 2.51376	Sterimol/B2: 3.32809	Sterimol/B3: 3.97302
Sterimol/B4: 9.29814	Sterimol/L: 15.685

Surface and Volume Properties
Accessible surface: 549.733	Positive charged surface: 321.936	Negative charged surface: 226.948	Volume: 288.25
Hydrophobic surface: 358.891	Hydrophilic surface: 190.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03379832
PUBCHEM-ZINC05766842