MMsINC Database Search


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MMsINC code: MMs03212886

Type: Ionized
Formula: C₂₁H₁₈NO₃-

SMILES:

O(C)c1ccc(cc1)C(Nc1ccccc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-25-17-13-11-16(12-14-17)20(15-7-3-2-4-8-15)22-19-10-6-5-9-18(19)21(23)24/h2-14,20,22H,1H3,(H,23,24)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0227 kcal/mol

Physical Properties
Molecular Weight: 332.379 g/mol	logS: -4.99737	SlogP: 3.3557	Reactive groups: 0

Topological Properties
Globularity: 0.171383	Sterimol/B1: 4.0518	Sterimol/B2: 4.38319	Sterimol/B3: 4.68968
Sterimol/B4: 8.03227	Sterimol/L: 16.1543

Surface and Volume Properties
Accessible surface: 593.538	Positive charged surface: 338.964	Negative charged surface: 254.573	Volume: 331.125
Hydrophobic surface: 513.018	Hydrophilic surface: 80.52

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

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Parent related molecule:

MMs03212885
PUBCHEM-ZINC05141244