MMsINC Database Search


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MMsINC code: MMs03704084

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C(C(Nc1ccccc1C(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H17NO3/c23-20(16-11-5-2-6-12-16)19(15-9-3-1-4-10-15)22-18-14-8-7-13-17(18)21(24)25/h1-14,19,22H,(H,24,25)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4179 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -5.27834	SlogP: 3.1817	Reactive groups: 0

Topological Properties
Globularity: 0.2402	Sterimol/B1: 2.55566	Sterimol/B2: 3.57455	Sterimol/B3: 5.50483
Sterimol/B4: 8.03122	Sterimol/L: 15.0081

Surface and Volume Properties
Accessible surface: 571.796	Positive charged surface: 283.739	Negative charged surface: 288.057	Volume: 323.375
Hydrophobic surface: 472.661	Hydrophilic surface: 99.135

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:

MMs03704083
PUBCHEM-ZINC06393110