MMsINC Database Search


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MMsINC code: MMs00999778

Type: Ionized
Formula: C₁₇H₁₃N₂O₄-

SMILES:

O(C)c1ccccc1CC1=Nc2cc(ccc2NC1=O)C(=O)[O-]

InChI:

InChI=1/C17H14N2O4/c1-23-15-5-3-2-4-10(15)8-14-16(20)19-12-7-6-11(17(21)22)9-13(12)18-14/h2-7,9H,8H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5611 kcal/mol

Physical Properties
Molecular Weight: 309.301 g/mol	logS: -4.30105	SlogP: 1.32597	Reactive groups: 0

Topological Properties
Globularity: 0.193592	Sterimol/B1: 2.30579	Sterimol/B2: 4.18709	Sterimol/B3: 6.50404
Sterimol/B4: 6.62899	Sterimol/L: 13.76

Surface and Volume Properties
Accessible surface: 525.032	Positive charged surface: 294.64	Negative charged surface: 230.393	Volume: 281.125
Hydrophobic surface: 360.285	Hydrophilic surface: 164.747

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

search links for this molecule:

Parent related molecule:

MMs00999777
CHEMDIV-ZINC06720484