MMsINC Database Search


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MMsINC code: MMs03944979

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

O(CC)C=1C(=O)N(CC=1C(=O)[O-])CCc1ccccc1

InChI:

InChI=1/C15H17NO4/c1-2-20-13-12(15(18)19)10-16(14(13)17)9-8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.382 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -2.82065	SlogP: 0.11177	Reactive groups: 0

Topological Properties
Globularity: 0.025624	Sterimol/B1: 2.65112	Sterimol/B2: 2.77965	Sterimol/B3: 3.01234
Sterimol/B4: 7.35104	Sterimol/L: 16.1389

Surface and Volume Properties
Accessible surface: 525.435	Positive charged surface: 317.967	Negative charged surface: 207.468	Volume: 260.875
Hydrophobic surface: 374.207	Hydrophilic surface: 151.228

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

MMs03944978
TIMTEC-ZINC00042020