MMsINC Database Search


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MMsINC code: MMs00453355

Type: Ionized
Formula: C₁₂H₁₅N₂O₃-

SMILES:

O=C([O-])C(NC(=O)NCCc1ccccc1)C

InChI:

InChI=1/C12H16N2O3/c1-9(11(15)16)14-12(17)13-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)(H2,13,14,17)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.7986 kcal/mol

Physical Properties
Molecular Weight: 235.263 g/mol	logS: -2.0172	SlogP: -0.33333	Reactive groups: 1

Topological Properties
Globularity: 0.0458881	Sterimol/B1: 2.43651	Sterimol/B2: 3.04435	Sterimol/B3: 3.53652
Sterimol/B4: 4.97295	Sterimol/L: 16.5315

Surface and Volume Properties
Accessible surface: 480.823	Positive charged surface: 282.725	Negative charged surface: 198.097	Volume: 229.25
Hydrophobic surface: 315.772	Hydrophilic surface: 165.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00453354
AURORAFEINCHEMIE-ZINC02422473