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MMsINC code: MMs02043986

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O\1c2c(ccc(O)c2CN2CCCC2)C(=O)/C/1=C/c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H21NO5/c1-27-22(26)15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)28-19)13-23-10-2-3-11-23/h4-9,12,24H,2-3,10-11,13H2,1H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.565 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.9921	SlogP: 3.6572	Reactive groups: 1

Topological Properties
Globularity: 0.0416701	Sterimol/B1: 3.22345	Sterimol/B2: 3.95742	Sterimol/B3: 4.60153
Sterimol/B4: 8.32756	Sterimol/L: 17.1493

Surface and Volume Properties
Accessible surface: 635.988	Positive charged surface: 423.694	Negative charged surface: 212.294	Volume: 357
Hydrophobic surface: 511.925	Hydrophilic surface: 124.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02043987
IFLAB-ZINC04339757