MMsINC Database Search


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MMsINC code: MMs01393333

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O1CCN(CC1)c1cc(ncc1)C(O)=O

InChI:

InChI=1/C10H12N2O3/c13-10(14)9-7-8(1-2-11-9)12-3-5-15-6-4-12/h1-2,7H,3-6H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.075 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -0.46795	SlogP: 0.6164	Reactive groups: 0

Topological Properties
Globularity: 0.0487255	Sterimol/B1: 2.92213	Sterimol/B2: 2.92872	Sterimol/B3: 3.11525
Sterimol/B4: 5.65633	Sterimol/L: 12.6854

Surface and Volume Properties
Accessible surface: 397.381	Positive charged surface: 297.443	Negative charged surface: 99.9377	Volume: 189.625
Hydrophobic surface: 252.058	Hydrophilic surface: 145.323

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01393334
ENAMINE-ZINC03356975