MMsINC Database Search


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MMsINC code: MMs00004970

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

Oc1ccc(cc1)CC(NC(=O)C)C(=O)N

InChI:

InChI=1/C11H14N2O3/c1-7(14)13-10(11(12)16)6-8-2-4-9(15)5-3-8/h2-5,10,15H,6H2,1H3,(H2,12,16)(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9141 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.51645	SlogP: -0.07533	Reactive groups: 0

Topological Properties
Globularity: 0.129376	Sterimol/B1: 2.03107	Sterimol/B2: 3.15441	Sterimol/B3: 3.73097
Sterimol/B4: 7.65772	Sterimol/L: 12.1895

Surface and Volume Properties
Accessible surface: 436.507	Positive charged surface: 263.087	Negative charged surface: 173.42	Volume: 212.375
Hydrophobic surface: 250.279	Hydrophilic surface: 186.228

Pharmacophoric Properties
Hydrogen bond donors: 3	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.