MMsINC Database Search


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MMsINC code: MMs00793914

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

O(CC(=O)Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1C)C

InChI:

InChI=1/C18H19NO4/c1-11-8-13(3)16(9-12(11)2)23-10-17(20)19-15-7-5-4-6-14(15)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5713 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -4.76985	SlogP: 1.99286	Reactive groups: 0

Topological Properties
Globularity: 0.00805233	Sterimol/B1: 2.38119	Sterimol/B2: 2.39272	Sterimol/B3: 4.7656
Sterimol/B4: 5.72689	Sterimol/L: 17.7717

Surface and Volume Properties
Accessible surface: 573.516	Positive charged surface: 320.175	Negative charged surface: 253.341	Volume: 301.5
Hydrophobic surface: 459.122	Hydrophilic surface: 114.394

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:

MMs00793913
CHEMBRIDGE-ZINC04825566