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MMsINC code: MMs03070382

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(C1CCCCC1)c1cc2c([nH]c(-c3cc(OC)ccc3)c2CC(O)=O)cc1

InChI:

InChI=1/C23H25NO4/c1-27-17-9-5-6-15(12-17)23-20(14-22(25)26)19-13-18(10-11-21(19)24-23)28-16-7-3-2-4-8-16/h5-6,9-13,16,24H,2-4,7-8,14H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3795 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.67273	SlogP: 5.18207	Reactive groups: 0

Topological Properties
Globularity: 0.0501705	Sterimol/B1: 2.63256	Sterimol/B2: 4.76412	Sterimol/B3: 5.15413
Sterimol/B4: 5.92936	Sterimol/L: 18.9621

Surface and Volume Properties
Accessible surface: 653.805	Positive charged surface: 446.67	Negative charged surface: 203.678	Volume: 370.125
Hydrophobic surface: 532.642	Hydrophilic surface: 121.163

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03070383
PUBCHEM-ZINC03752660