MMsINC Database Search


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MMsINC code: MMs00532408

Type: Ionized
Formula: C₁₄H₁₅N₂O₄-

SMILES:

O=C1N(C(=O)CC1NCCCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C14H16N2O4/c17-12-9-11(15-8-4-7-13(18)19)14(20)16(12)10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9737 kcal/mol

Physical Properties
Molecular Weight: 275.284 g/mol	logS: -2.00597	SlogP: -0.5618	Reactive groups: 0

Topological Properties
Globularity: 0.0674119	Sterimol/B1: 2.8766	Sterimol/B2: 3.02173	Sterimol/B3: 3.95056
Sterimol/B4: 6.92733	Sterimol/L: 15.576

Surface and Volume Properties
Accessible surface: 504.032	Positive charged surface: 280.029	Negative charged surface: 224.003	Volume: 255.25
Hydrophobic surface: 325.459	Hydrophilic surface: 178.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00532407
CHEMBLOCK-ZINC02500959