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MMsINC code: MMs01467754

Type: Neutral
Formula: C₂₂H₂₅NO₄

SMILES:

Oc1ccc(cc1)-c1ccc(cc1)C(OCC(=O)NCC1CCCCC1)=O

InChI:

InChI=1/C22H25NO4/c24-20-12-10-18(11-13-20)17-6-8-19(9-7-17)22(26)27-15-21(25)23-14-16-4-2-1-3-5-16/h6-13,16,24H,1-5,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3482 kcal/mol

Physical Properties
Molecular Weight: 367.445 g/mol	logS: -6.17798	SlogP: 3.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0117255	Sterimol/B1: 2.76231	Sterimol/B2: 2.95191	Sterimol/B3: 3.3936
Sterimol/B4: 6.11136	Sterimol/L: 23.4141

Surface and Volume Properties
Accessible surface: 679.623	Positive charged surface: 432.549	Negative charged surface: 236.003	Volume: 364.25
Hydrophobic surface: 545.223	Hydrophilic surface: 134.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.