MMsINC Database Search


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MMsINC code: MMs00798869

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)Nc1ccc(cc1)CC(=O)[O-])c1ccccc1C

InChI:

InChI=1/C17H17NO4/c1-12-4-2-3-5-15(12)22-11-16(19)18-14-8-6-13(7-9-14)10-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6217 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.88348	SlogP: 1.30489	Reactive groups: 0

Topological Properties
Globularity: 0.0150928	Sterimol/B1: 2.09322	Sterimol/B2: 2.44625	Sterimol/B3: 3.55207
Sterimol/B4: 6.73865	Sterimol/L: 18.2253

Surface and Volume Properties
Accessible surface: 560.538	Positive charged surface: 310.513	Negative charged surface: 250.025	Volume: 287
Hydrophobic surface: 425.622	Hydrophilic surface: 134.916

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:

MMs00798868
CHEMBRIDGE-ZINC04841638