MMsINC Database Search


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MMsINC code: MMs00867635

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2cc(ccc2)C(OCCC)=O)C(=CC1=O)C

InChI:

InChI=1/C22H21NO5/c1-3-9-26-22(25)15-5-4-6-16(11-15)23-12-18-19(27-13-23)8-7-17-14(2)10-20(24)28-21(17)18/h4-8,10-11H,3,9,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.634 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.61214	SlogP: 4.1986	Reactive groups: 0

Topological Properties
Globularity: 0.010969	Sterimol/B1: 2.52093	Sterimol/B2: 3.48244	Sterimol/B3: 4.57078
Sterimol/B4: 5.70574	Sterimol/L: 21.8092

Surface and Volume Properties
Accessible surface: 654.317	Positive charged surface: 410.936	Negative charged surface: 243.381	Volume: 356.625
Hydrophobic surface: 504.432	Hydrophilic surface: 149.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.