MMsINC Database Search


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MMsINC code: MMs02313509

Type: Ionized
Formula: C₁₈H₁₄NO₄-

SMILES:

O=C1N(C(CCc2ccccc2)C(=O)[O-])C(=O)c2c1cccc2

InChI:

InChI=1/C18H15NO4/c20-16-13-8-4-5-9-14(13)17(21)19(16)15(18(22)23)11-10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9155 kcal/mol

Physical Properties
Molecular Weight: 308.313 g/mol	logS: -4.22216	SlogP: 1.03387	Reactive groups: 0

Topological Properties
Globularity: 0.125375	Sterimol/B1: 2.83437	Sterimol/B2: 3.94353	Sterimol/B3: 4.04564
Sterimol/B4: 7.00659	Sterimol/L: 15.0345

Surface and Volume Properties
Accessible surface: 533.546	Positive charged surface: 256.673	Negative charged surface: 276.873	Volume: 287.375
Hydrophobic surface: 395.954	Hydrophilic surface: 137.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02313508
NCID-ZINC01678826