MMsINC Database Search


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MMsINC code: MMs02027447

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.476 kcal/mol

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

Topological Properties
Globularity: 0.0369855	Sterimol/B1: 3.01025	Sterimol/B2: 3.2187	Sterimol/B3: 5.21961
Sterimol/B4: 6.64607	Sterimol/L: 14.4428

Surface and Volume Properties
Accessible surface: 557.622	Positive charged surface: 404.838	Negative charged surface: 152.784	Volume: 291
Hydrophobic surface: 432.962	Hydrophilic surface: 124.66

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.