MMsINC Database Search


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MMsINC code: MMs00639938

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.949 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -4.7873	SlogP: 5.1173	Reactive groups: 0

Topological Properties
Globularity: 0.067904	Sterimol/B1: 3.46972	Sterimol/B2: 3.74224	Sterimol/B3: 5.75466
Sterimol/B4: 7.35711	Sterimol/L: 17.022

Surface and Volume Properties
Accessible surface: 627.17	Positive charged surface: 390.568	Negative charged surface: 236.602	Volume: 356.625
Hydrophobic surface: 505.238	Hydrophilic surface: 121.932

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00639939
CHEMBRIDGE-ZINC00679355