MMsINC Database Search


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MMsINC code: MMs01178191

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

o1cc(cc1)CN(C(=O)c1ccccc1C(OC)=O)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0514 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -5.00267	SlogP: 4.21767	Reactive groups: 0

Topological Properties
Globularity: 0.353088	Sterimol/B1: 2.23522	Sterimol/B2: 2.43761	Sterimol/B3: 7.99052
Sterimol/B4: 10.8919	Sterimol/L: 13.9845

Surface and Volume Properties
Accessible surface: 622.853	Positive charged surface: 365.58	Negative charged surface: 257.273	Volume: 358.5
Hydrophobic surface: 567.533	Hydrophilic surface: 55.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.