MMsINC Database Search


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MMsINC code: MMs03541232

Type: Ionized
Formula: C₁₃H₁₁N₂O₅-

SMILES:

O=C1N(C(=O)c2ccccc2C(=O)[O-])C(=O)CCC1N

InChI:

InChI=1/C13H12N2O5/c14-9-5-6-10(16)15(12(9)18)11(17)7-3-1-2-4-8(7)13(19)20/h1-4,9H,5-6,14H2,(H,19,20)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9979 kcal/mol

Physical Properties
Molecular Weight: 275.24 g/mol	logS: -2.35338	SlogP: -1.3334	Reactive groups: 0

Topological Properties
Globularity: 0.164617	Sterimol/B1: 2.96447	Sterimol/B2: 3.71349	Sterimol/B3: 4.21813
Sterimol/B4: 5.70422	Sterimol/L: 13.2267

Surface and Volume Properties
Accessible surface: 444.184	Positive charged surface: 237.694	Negative charged surface: 206.49	Volume: 233.25
Hydrophobic surface: 238.299	Hydrophilic surface: 205.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs03541231
PUBCHEM-ZINC06095176