MMsINC Database Search


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MMsINC code: MMs02377888

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)C(N)CCCC(N)C(O)=O

InChI:

InChI=1/C14H20N2O4/c15-11(13(17)18)7-4-8-12(16)14(19)20-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,15-16H2,(H,17,18)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6775 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -1.75048	SlogP: 0.9057	Reactive groups: 0

Topological Properties
Globularity: 0.0730569	Sterimol/B1: 2.59468	Sterimol/B2: 3.37809	Sterimol/B3: 3.80556
Sterimol/B4: 7.14943	Sterimol/L: 16.1871

Surface and Volume Properties
Accessible surface: 561.875	Positive charged surface: 361.321	Negative charged surface: 200.555	Volume: 273.875
Hydrophobic surface: 327.728	Hydrophilic surface: 234.147

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.