MMsINC Database Search


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MMsINC code: MMs01977144

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

OC(=O)C(N)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C11H14N2O3/c1-7-2-4-8(5-3-7)13-10(14)6-9(12)11(15)16/h2-5,9H,6,12H2,1H3,(H,13,14)(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0138 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.63001	SlogP: 0.73552	Reactive groups: 0

Topological Properties
Globularity: 0.0543026	Sterimol/B1: 2.94696	Sterimol/B2: 3.30188	Sterimol/B3: 3.52904
Sterimol/B4: 4.6932	Sterimol/L: 14.8493

Surface and Volume Properties
Accessible surface: 451.528	Positive charged surface: 285.795	Negative charged surface: 165.733	Volume: 209.125
Hydrophobic surface: 269.122	Hydrophilic surface: 182.406

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.