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MMsINC code: MMs02900866

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

OC(=O)c1ccccc1NC(=O)\C=C\c1ccc(cc1)CCCCC

InChI:

InChI=1/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0395 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -6.36489	SlogP: 4.76937	Reactive groups: 0

Topological Properties
Globularity: 0.0194623	Sterimol/B1: 2.72344	Sterimol/B2: 4.09151	Sterimol/B3: 4.47475
Sterimol/B4: 5.84912	Sterimol/L: 21.5893

Surface and Volume Properties
Accessible surface: 657.901	Positive charged surface: 402.165	Negative charged surface: 255.737	Volume: 341.875
Hydrophobic surface: 511.865	Hydrophilic surface: 146.036

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02900867
PUBCHEM-ZINC02558643