MMsINC Database Search


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MMsINC code: MMs01181005

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O1CCc2cc(ccc12)C(=O)N(Cc1cc2OCOc2cc1)C1CCCCC1

InChI:

InChI=1/C23H25NO4/c25-23(18-7-9-20-17(13-18)10-11-26-20)24(19-4-2-1-3-5-19)14-16-6-8-21-22(12-16)28-15-27-21/h6-9,12-13,19H,1-5,10-11,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=296.749 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -4.85341	SlogP: 4.59167	Reactive groups: 0

Topological Properties
Globularity: 0.0715953	Sterimol/B1: 2.7203	Sterimol/B2: 3.53232	Sterimol/B3: 4.15364
Sterimol/B4: 8.37139	Sterimol/L: 17.9803

Surface and Volume Properties
Accessible surface: 610.726	Positive charged surface: 432.133	Negative charged surface: 178.593	Volume: 360.875
Hydrophobic surface: 515.679	Hydrophilic surface: 95.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.