MMsINC Database Search


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MMsINC code: MMs01470567

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)NC(=O)N

InChI:

InChI=1/C12H14N2O4/c1-2-8-3-5-9(6-4-8)11(16)18-7-10(15)14-12(13)17/h3-6H,2,7H2,1H3,(H3,13,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3059 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -3.26284	SlogP: 0.60067	Reactive groups: 0

Topological Properties
Globularity: 0.0170277	Sterimol/B1: 2.09867	Sterimol/B2: 2.97004	Sterimol/B3: 3.48859
Sterimol/B4: 5.13013	Sterimol/L: 17.3389

Surface and Volume Properties
Accessible surface: 491.285	Positive charged surface: 307.911	Negative charged surface: 183.374	Volume: 229.375
Hydrophobic surface: 262.163	Hydrophilic surface: 229.122

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

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.