MMsINC Database Search


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MMsINC code: MMs00805278

Type: Neutral
Formula: C₂₃H₂₉NO₄

SMILES:

O1CCC(CC1)(CNC(=O)c1cccc(OC)c1OCCC)c1ccccc1

InChI:

InChI=1/C23H29NO4/c1-3-14-28-21-19(10-7-11-20(21)26-2)22(25)24-17-23(12-15-27-16-13-23)18-8-5-4-6-9-18/h4-11H,3,12-17H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.707 kcal/mol

Physical Properties
Molecular Weight: 383.488 g/mol	logS: -4.43426	SlogP: 3.9622	Reactive groups: 0

Topological Properties
Globularity: 0.192004	Sterimol/B1: 2.51824	Sterimol/B2: 4.02908	Sterimol/B3: 6.89921
Sterimol/B4: 9.27614	Sterimol/L: 15.3291

Surface and Volume Properties
Accessible surface: 670.997	Positive charged surface: 489.388	Negative charged surface: 181.609	Volume: 387.125
Hydrophobic surface: 607.582	Hydrophilic surface: 63.415

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: no related molecules available.