MMsINC Database Search


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MMsINC code: MMs03958970

Type: Ionized
Formula: C₂₀H₁₅N₂O₅-

SMILES:

O=C\1N(c2cc(cc(c2)C)C)C(=O)NC(=O)/C/1=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H16N2O5/c1-11-7-12(2)9-15(8-11)22-18(24)16(17(23)21-20(22)27)10-13-3-5-14(6-4-13)19(25)26/h3-10H,1-2H3,(H,25,26)(H,21,23,27)/p-1/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.236 kcal/mol

Physical Properties
Molecular Weight: 363.349 g/mol	logS: -5.70666	SlogP: 1.33334	Reactive groups: 0

Topological Properties
Globularity: 0.0482863	Sterimol/B1: 2.57517	Sterimol/B2: 3.97027	Sterimol/B3: 5.39228
Sterimol/B4: 6.71466	Sterimol/L: 16.4031

Surface and Volume Properties
Accessible surface: 599.328	Positive charged surface: 308.864	Negative charged surface: 290.464	Volume: 329.25
Hydrophobic surface: 376.392	Hydrophilic surface: 222.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03958969
VITASM-ZINC04704494