MMsINC Database Search


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MMsINC code: MMs00632035

Type: Ionized
Formula: C₂₁H₁₆NO₄-

SMILES:

O(C)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C21H17NO4/c1-26-15-12-10-14(11-13-15)22-20(23)18-8-4-2-6-16(18)17-7-3-5-9-19(17)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6101 kcal/mol

Physical Properties
Molecular Weight: 346.362 g/mol	logS: -6.06148	SlogP: 2.978	Reactive groups: 0

Topological Properties
Globularity: 0.140347	Sterimol/B1: 3.94366	Sterimol/B2: 5.25993	Sterimol/B3: 5.33883
Sterimol/B4: 6.40432	Sterimol/L: 16.3113

Surface and Volume Properties
Accessible surface: 583.157	Positive charged surface: 325.047	Negative charged surface: 258.11	Volume: 331.625
Hydrophobic surface: 492.551	Hydrophilic surface: 90.606

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:

MMs00632034
CHEMBRIDGE-ZINC00554471