MMsINC Database Search


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MMsINC code: MMs02335615

Type: Neutral
Formula: C₁₃H₁₅NO₃

SMILES:

OC(=O)C(NC(=O)\C=C\C)Cc1ccccc1

InChI:

InChI=1/C13H15NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h2-8,11H,9H2,1H3,(H,14,15)(H,16,17)/b6-2+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0408 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -2.41495	SlogP: 1.37457	Reactive groups: 0

Topological Properties
Globularity: 0.119954	Sterimol/B1: 3.26511	Sterimol/B2: 3.55698	Sterimol/B3: 4.0342
Sterimol/B4: 7.52278	Sterimol/L: 12.6838

Surface and Volume Properties
Accessible surface: 473.708	Positive charged surface: 269.781	Negative charged surface: 203.927	Volume: 231
Hydrophobic surface: 338.136	Hydrophilic surface: 135.572

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

MMs02335616
NCID-ZINC01707371