MMsINC Database Search


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MMsINC code: MMs02664805

Type: Neutral
Formula: C₁₂H₁₄N₂O₃

SMILES:

O(CC)C1N(Cc2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C12H14N2O3/c1-2-17-11-10(15)13-12(16)14(11)8-9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3,(H,13,15,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6752 kcal/mol

Physical Properties
Molecular Weight: 234.255 g/mol	logS: -2.15297	SlogP: 1.3674	Reactive groups: 0

Topological Properties
Globularity: 0.163307	Sterimol/B1: 2.55217	Sterimol/B2: 3.17854	Sterimol/B3: 4.43263
Sterimol/B4: 7.25938	Sterimol/L: 12.1686

Surface and Volume Properties
Accessible surface: 440.016	Positive charged surface: 260.021	Negative charged surface: 179.994	Volume: 221.75
Hydrophobic surface: 271.939	Hydrophilic surface: 168.077

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.