MMsINC Database Search


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MMsINC code: MMs01990468

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1C)C)C(=O)[O-]

InChI:

InChI=1/C14H18N2O3/c1-10-3-4-12(11(2)9-10)15-5-7-16(8-6-15)13(17)14(18)19/h3-4,9H,5-8H2,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.037 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -2.41839	SlogP: -0.29806	Reactive groups: 0

Topological Properties
Globularity: 0.0773824	Sterimol/B1: 3.32664	Sterimol/B2: 3.65263	Sterimol/B3: 3.79631
Sterimol/B4: 4.3047	Sterimol/L: 15.317

Surface and Volume Properties
Accessible surface: 484.858	Positive charged surface: 293.521	Negative charged surface: 191.337	Volume: 254.875
Hydrophobic surface: 346.801	Hydrophilic surface: 138.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01990467
IFLAB-ZINC02457354