MMsINC Database Search


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MMsINC code: MMs02027448

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(CCNC(CC(=O)Nc1cccc(C)c1C)C(O)=O)C

InChI:

InChI=1/C15H22N2O4/c1-10-5-4-6-12(11(10)2)17-14(18)9-13(15(19)20)16-7-8-21-3/h4-6,13,16H,7-9H2,1-3H3,(H,17,18)(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2245 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -2.0087	SlogP: 1.32124	Reactive groups: 0

Topological Properties
Globularity: 0.115665	Sterimol/B1: 3.19037	Sterimol/B2: 3.85151	Sterimol/B3: 5.28319
Sterimol/B4: 6.87885	Sterimol/L: 15.3827

Surface and Volume Properties
Accessible surface: 566.531	Positive charged surface: 408.924	Negative charged surface: 157.607	Volume: 288.25
Hydrophobic surface: 445.522	Hydrophilic surface: 121.009

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.