MMsINC Database Search


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MMsINC code: MMs02617525

Type: Neutral
Formula: C₁₀H₁₂N₂O₃

SMILES:

OC(=O)C(N)Cc1cc(ccc1)C(=O)N

InChI:

InChI=1/C10H12N2O3/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H2,12,13)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9597 kcal/mol

Physical Properties
Molecular Weight: 208.217 g/mol	logS: -1.35923	SlogP: -0.26013	Reactive groups: 0

Topological Properties
Globularity: 0.0605201	Sterimol/B1: 2.52827	Sterimol/B2: 2.73527	Sterimol/B3: 3.54167
Sterimol/B4: 6.28918	Sterimol/L: 12.8075

Surface and Volume Properties
Accessible surface: 409.903	Positive charged surface: 248.235	Negative charged surface: 161.669	Volume: 191.625
Hydrophobic surface: 166.255	Hydrophilic surface: 243.648

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.