MMsINC Database Search


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MMsINC code: MMs03093571

Type: Neutral
Formula: C₁₂H₂₀N₂O₄

SMILES:

O(CCC)C1C=C(CC(N)C1NC(=O)C)C(O)=O

InChI:

InChI=1/C12H20N2O4/c1-3-4-18-10-6-8(12(16)17)5-9(13)11(10)14-7(2)15/h6,9-11H,3-5,13H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5263 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -0.67546	SlogP: 0.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0714667	Sterimol/B1: 2.71722	Sterimol/B2: 3.51215	Sterimol/B3: 3.59836
Sterimol/B4: 7.94523	Sterimol/L: 13.0113

Surface and Volume Properties
Accessible surface: 493.278	Positive charged surface: 342.184	Negative charged surface: 151.094	Volume: 248
Hydrophobic surface: 275.197	Hydrophilic surface: 218.081

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.