MMsINC Database Search


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MMsINC code: MMs02278394

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C(CC)C(=O)NC(=O)N)c1ccccc1

InChI:

InChI=1/C11H14N2O3/c1-2-9(10(14)13-11(12)15)16-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H3,12,13,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.594 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.47133	SlogP: 1.0389	Reactive groups: 0

Topological Properties
Globularity: 0.10916	Sterimol/B1: 2.43122	Sterimol/B2: 2.74315	Sterimol/B3: 4.56588
Sterimol/B4: 5.88618	Sterimol/L: 14.09

Surface and Volume Properties
Accessible surface: 436.215	Positive charged surface: 268.195	Negative charged surface: 168.019	Volume: 210.75
Hydrophobic surface: 254.83	Hydrophilic surface: 181.385

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.