MMsINC Database Search


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MMsINC code: MMs01412770

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H21NO4/c1-26-20-10-6-16(7-11-20)12-13-23-21(24)15-27-22(25)19-9-8-17-4-2-3-5-18(17)14-19/h2-11,14H,12-13,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0668 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.69681	SlogP: 3.36407	Reactive groups: 0

Topological Properties
Globularity: 0.0183669	Sterimol/B1: 2.70704	Sterimol/B2: 2.82038	Sterimol/B3: 4.62838
Sterimol/B4: 6.07192	Sterimol/L: 23.4615

Surface and Volume Properties
Accessible surface: 678.21	Positive charged surface: 422.504	Negative charged surface: 245.838	Volume: 354.875
Hydrophobic surface: 573.933	Hydrophilic surface: 104.277

Pharmacophoric Properties
Hydrogen bond donors: 1	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.