MMsINC Database Search


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MMsINC code: MMs02082949

Type: Neutral
Formula: C₁₄H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCCC)cc1)C

InChI:

InChI=1/C14H18N2O4/c1-3-4-9-15-12(17)13(18)16-11-7-5-10(6-8-11)14(19)20-2/h5-8H,3-4,9H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5456 kcal/mol

Physical Properties
Molecular Weight: 278.308 g/mol	logS: -3.18547	SlogP: 1.328	Reactive groups: 0

Topological Properties
Globularity: 0.0123047	Sterimol/B1: 2.53553	Sterimol/B2: 3.00499	Sterimol/B3: 3.03831
Sterimol/B4: 5.81421	Sterimol/L: 19.8328

Surface and Volume Properties
Accessible surface: 555.851	Positive charged surface: 389.519	Negative charged surface: 166.332	Volume: 266.75
Hydrophobic surface: 390.598	Hydrophilic surface: 165.253

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.