MMsINC Database Search


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MMsINC code: MMs03321503

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NCC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C18H19NO4/c20-17(21)11-16(15-9-5-2-6-10-15)12-19-18(22)23-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5913 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -3.44997	SlogP: 2.103	Reactive groups: 0

Topological Properties
Globularity: 0.0667269	Sterimol/B1: 3.22592	Sterimol/B2: 3.96129	Sterimol/B3: 4.59533
Sterimol/B4: 4.82836	Sterimol/L: 18.236

Surface and Volume Properties
Accessible surface: 595.4	Positive charged surface: 329.972	Negative charged surface: 265.427	Volume: 304
Hydrophobic surface: 446.655	Hydrophilic surface: 148.745

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

MMs03321502
PUBCHEM-ZINC05603319