MMsINC Database Search


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MMsINC code: MMs02006102

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(=O)C(N)CC(=O)Nc1ccccc1

InChI:

InChI=1/C10H12N2O3/c11-8(10(14)15)6-9(13)12-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3114 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.15609	SlogP: 0.4271	Reactive groups: 0

Topological Properties
Globularity: 0.0694318	Sterimol/B1: 3.27192	Sterimol/B2: 3.3694	Sterimol/B3: 3.58552
Sterimol/B4: 4.35409	Sterimol/L: 13.8734

Surface and Volume Properties
Accessible surface: 419.947	Positive charged surface: 260.91	Negative charged surface: 159.037	Volume: 194.75
Hydrophobic surface: 235.888	Hydrophilic surface: 184.059

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.