MMsINC Database Search


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MMsINC code: MMs03020814

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O1C(CN(C(=O)NCC)C1=O)c1ccccc1

InChI:

InChI=1/C12H14N2O3/c1-2-13-11(15)14-8-10(17-12(14)16)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2143 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.20642	SlogP: 2.0049	Reactive groups: 0

Topological Properties
Globularity: 0.120229	Sterimol/B1: 2.21396	Sterimol/B2: 3.7319	Sterimol/B3: 4.12404
Sterimol/B4: 6.81782	Sterimol/L: 13.7076

Surface and Volume Properties
Accessible surface: 451.516	Positive charged surface: 278.545	Negative charged surface: 172.971	Volume: 221.25
Hydrophobic surface: 328.178	Hydrophilic surface: 123.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.