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MMsINC code: MMs00863299

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

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

InChI:

InChI=1/C22H21NO5/c1-27-19-11-5-15(6-12-19)20-13-9-18(10-14-21(24)25)23(20)17-7-3-16(4-8-17)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)=108.097 kcal/mol

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

Topological Properties
Globularity: 0.0829181	Sterimol/B1: 2.5541	Sterimol/B2: 4.70326	Sterimol/B3: 6.61227
Sterimol/B4: 7.66616	Sterimol/L: 16.8363

Surface and Volume Properties
Accessible surface: 652.407	Positive charged surface: 429.428	Negative charged surface: 222.979	Volume: 363.25
Hydrophobic surface: 494.974	Hydrophilic surface: 157.433

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

MMs00863300
CHEMDIV-ZINC01148412