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MMsINC code: MMs00220656

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(C)c1ccc(cc1)-c1n(-c2ccccc2C(OC)=O)c(cc1)CCC(O)=O

InChI:

InChI=1/C22H21NO5/c1-27-17-11-7-15(8-12-17)19-13-9-16(10-14-21(24)25)23(19)20-6-4-3-5-18(20)22(26)28-2/h3-9,11-13H,10,14H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.581 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.43897	SlogP: 3.95667	Reactive groups: 0

Topological Properties
Globularity: 0.237974	Sterimol/B1: 4.62025	Sterimol/B2: 5.41528	Sterimol/B3: 5.51334
Sterimol/B4: 6.26851	Sterimol/L: 16.9459

Surface and Volume Properties
Accessible surface: 627.63	Positive charged surface: 423.342	Negative charged surface: 204.288	Volume: 363.125
Hydrophobic surface: 505.691	Hydrophilic surface: 121.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00220657
ASINEX-ZINC00920197