MMsINC Database Search


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MMsINC code: MMs03022091

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CC(CC)(CNC(O)=O)c1ccccc1)C(=O)NCC

InChI:

InChI=1/C15H22N2O4/c1-3-15(10-17-13(18)19,11-21-14(20)16-4-2)12-8-6-5-7-9-12/h5-9,17H,3-4,10-11H2,1-2H3,(H,16,20)(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3054 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.42512	SlogP: 2.3481	Reactive groups: 0

Topological Properties
Globularity: 0.133404	Sterimol/B1: 1.969	Sterimol/B2: 2.58758	Sterimol/B3: 4.80325
Sterimol/B4: 8.94623	Sterimol/L: 16.5402

Surface and Volume Properties
Accessible surface: 553.207	Positive charged surface: 360.323	Negative charged surface: 192.884	Volume: 287.5
Hydrophobic surface: 349.422	Hydrophilic surface: 203.785

Pharmacophoric Properties
Hydrogen bond donors: 4	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.