MMsINC Database Search


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MMsINC code: MMs02296238

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

OC(=O)C1(NC(=O)NC)CC1c1ccccc1

InChI:

InChI=1/C12H14N2O3/c1-13-11(17)14-12(10(15)16)7-9(12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,15,16)(H2,13,14,17)/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1645 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -1.65471	SlogP: 0.9263	Reactive groups: 1

Topological Properties
Globularity: 0.100651	Sterimol/B1: 3.49037	Sterimol/B2: 3.69724	Sterimol/B3: 3.94738
Sterimol/B4: 4.45521	Sterimol/L: 14.8393

Surface and Volume Properties
Accessible surface: 454.518	Positive charged surface: 302.919	Negative charged surface: 151.599	Volume: 222
Hydrophobic surface: 300.617	Hydrophilic surface: 153.901

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02296239
NCID-ZINC01658316