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MMsINC code: MMs03495777

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

Oc1cc(ccc1O)C(O)CNC(CCc1ccc(cc1)C(=O)N)C

InChI:

InChI=1/C19H24N2O4/c1-12(2-3-13-4-6-14(7-5-13)19(20)25)21-11-18(24)15-8-9-16(22)17(23)10-15/h4-10,12,18,21-24H,2-3,11H2,1H3,(H2,20,25)/t12-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7042 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -2.80941	SlogP: 1.93647	Reactive groups: 0

Topological Properties
Globularity: 0.0542568	Sterimol/B1: 1.969	Sterimol/B2: 3.10778	Sterimol/B3: 4.5973
Sterimol/B4: 8.31296	Sterimol/L: 20.2709

Surface and Volume Properties
Accessible surface: 635.136	Positive charged surface: 399.367	Negative charged surface: 235.768	Volume: 334.875
Hydrophobic surface: 367.586	Hydrophilic surface: 267.55

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03495778
PUBCHEM-ZINC06020666