MMsINC Database Search


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MMsINC code: MMs01009393

Type: Ionized
Formula: C₁₃H₁₅N₂O₃-

SMILES:

O=C([O-])C1N(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C13H16N2O3/c16-12(17)11-7-4-8-15(11)13(18)14-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,18)(H,16,17)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7917 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -2.07491	SlogP: 0.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0926097	Sterimol/B1: 3.31184	Sterimol/B2: 3.43544	Sterimol/B3: 3.98959
Sterimol/B4: 4.87479	Sterimol/L: 14.1245

Surface and Volume Properties
Accessible surface: 477.779	Positive charged surface: 286.764	Negative charged surface: 191.015	Volume: 236.75
Hydrophobic surface: 355.129	Hydrophilic surface: 122.65

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

MMs01009392
CHEMDIV-ZINC06746566