MMsINC Database Search


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MMsINC code: MMs02230318

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)CNC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C11H14N2O3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,16)(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7412 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.27968	SlogP: -0.24283	Reactive groups: 0

Topological Properties
Globularity: 0.0370879	Sterimol/B1: 2.89465	Sterimol/B2: 3.08596	Sterimol/B3: 3.41674
Sterimol/B4: 4.95865	Sterimol/L: 14.8353

Surface and Volume Properties
Accessible surface: 442.063	Positive charged surface: 263.997	Negative charged surface: 178.066	Volume: 210.25
Hydrophobic surface: 252.357	Hydrophilic surface: 189.706

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.