MMsINC Database Search


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MMsINC code: MMs01344924

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

Oc1cc2c(cc1C(OCC(=O)NCCC=1CCCCC=1)=O)cccc2

InChI:

InChI=1/C21H23NO4/c23-19-13-17-9-5-4-8-16(17)12-18(19)21(25)26-14-20(24)22-11-10-15-6-2-1-3-7-15/h4-6,8-9,12-13,23H,1-3,7,10-11,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4263 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.42246	SlogP: 3.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0219621	Sterimol/B1: 2.564	Sterimol/B2: 3.52372	Sterimol/B3: 3.52417
Sterimol/B4: 7.95528	Sterimol/L: 20.4906

Surface and Volume Properties
Accessible surface: 658.115	Positive charged surface: 429.061	Negative charged surface: 217.984	Volume: 344.875
Hydrophobic surface: 521.521	Hydrophilic surface: 136.594

Pharmacophoric Properties
Hydrogen bond donors: 2	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.