MMsINC Database Search


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MMsINC code: MMs02850701

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

Oc1c(cc(NC(=O)C)cc1C)C(=O)N

InChI:

InChI=1/C10H12N2O3/c1-5-3-7(12-6(2)13)4-8(9(5)14)10(11)15/h3-4,14H,1-2H3,(H2,11,15)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8001 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.64497	SlogP: 0.75792	Reactive groups: 0

Topological Properties
Globularity: 0.0314771	Sterimol/B1: 2.01005	Sterimol/B2: 2.20925	Sterimol/B3: 2.71448
Sterimol/B4: 8.01537	Sterimol/L: 12.2546

Surface and Volume Properties
Accessible surface: 408.69	Positive charged surface: 260.116	Negative charged surface: 148.575	Volume: 192.375
Hydrophobic surface: 221.65	Hydrophilic surface: 187.04

Pharmacophoric Properties
Hydrogen bond donors: 3	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.