MMsINC Database Search


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MMsINC code: MMs02570518

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O(C(=O)COc1ccc(cc1)C(=O)Nc1ccc(cc1C)C)C1CCCCC1

InChI:

InChI=1/C23H27NO4/c1-16-8-13-21(17(2)14-16)24-23(26)18-9-11-19(12-10-18)27-15-22(25)28-20-6-4-3-5-7-20/h8-14,20H,3-7,15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5233 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -5.91895	SlogP: 4.81044	Reactive groups: 1

Topological Properties
Globularity: 0.0146812	Sterimol/B1: 3.12674	Sterimol/B2: 3.29445	Sterimol/B3: 4.31768
Sterimol/B4: 5.13342	Sterimol/L: 23.6548

Surface and Volume Properties
Accessible surface: 715.703	Positive charged surface: 463.022	Negative charged surface: 252.68	Volume: 381.875
Hydrophobic surface: 638.511	Hydrophilic surface: 77.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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.