MMsINC Database Search


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MMsINC code: MMs00267399

Type: Ionized
Formula: C₁₈H₁₈NO₃-

SMILES:

O=C(NCCCC(=O)[O-])C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H19NO3/c20-16(21)12-7-13-19-18(22)17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,17H,7,12-13H2,(H,19,22)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3986 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -3.57492	SlogP: 1.4648	Reactive groups: 0

Topological Properties
Globularity: 0.117707	Sterimol/B1: 2.56228	Sterimol/B2: 3.63546	Sterimol/B3: 3.85649
Sterimol/B4: 8.28786	Sterimol/L: 16.6003

Surface and Volume Properties
Accessible surface: 575.406	Positive charged surface: 325.739	Negative charged surface: 249.667	Volume: 298
Hydrophobic surface: 440.499	Hydrophilic surface: 134.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00267398
ASINEX-ZINC02279325