MMsINC Database Search


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MMsINC code: MMs01225950

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

O(CC(=O)NCC(=O)N)c1ccccc1

InChI:

InChI=1/C10H12N2O3/c11-9(13)6-12-10(14)7-15-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1042 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.88639	SlogP: -0.3331	Reactive groups: 0

Topological Properties
Globularity: 0.00771347	Sterimol/B1: 2.37405	Sterimol/B2: 2.37649	Sterimol/B3: 3.44842
Sterimol/B4: 4.36536	Sterimol/L: 15.6028

Surface and Volume Properties
Accessible surface: 436.3	Positive charged surface: 269.275	Negative charged surface: 167.025	Volume: 194.75
Hydrophobic surface: 260.986	Hydrophilic surface: 175.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.