MMsINC Database Search


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MMsINC code: MMs00861074

Type: Ionized
Formula: C₂₄H₁₆NO₄-

SMILES:

O(c1c2c(ccc1)cccc2)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C24H17NO4/c26-23(20-9-3-4-10-21(20)24(27)28)25-17-12-14-18(15-13-17)29-22-11-5-7-16-6-1-2-8-19(16)22/h1-15H,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6838 kcal/mol

Physical Properties
Molecular Weight: 382.395 g/mol	logS: -7.24531	SlogP: 4.2479	Reactive groups: 0

Topological Properties
Globularity: 0.0639957	Sterimol/B1: 2.45175	Sterimol/B2: 4.5976	Sterimol/B3: 4.62563
Sterimol/B4: 6.4338	Sterimol/L: 19.272

Surface and Volume Properties
Accessible surface: 636.33	Positive charged surface: 313.553	Negative charged surface: 315.645	Volume: 359.125
Hydrophobic surface: 538.677	Hydrophilic surface: 97.653

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

MMs00861073
CHEMDIV-ZINC00990697