MMsINC Database Search


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MMsINC code: MMs01784909

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCCCc1ccccc1)C

InChI:

InChI=1/C13H18N2O3/c1-10(12(16)17)15-13(18)14-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.3493 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -2.21897	SlogP: 0.05677	Reactive groups: 1

Topological Properties
Globularity: 0.0548945	Sterimol/B1: 2.55706	Sterimol/B2: 3.12204	Sterimol/B3: 3.97577
Sterimol/B4: 5.06278	Sterimol/L: 17.231

Surface and Volume Properties
Accessible surface: 513.295	Positive charged surface: 309.65	Negative charged surface: 203.645	Volume: 247.625
Hydrophobic surface: 348.984	Hydrophilic surface: 164.311

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01784908
IBS-ZINC02100580