MMsINC Database Search


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MMsINC code: MMs02570612

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CC(OCCCCC)=O)c1ccc(cc1)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C22H27NO4/c1-3-5-8-15-26-21(24)16-27-19-13-11-18(12-14-19)22(25)23-20-10-7-6-9-17(20)4-2/h6-7,9-14H,3-5,8,15-16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0832 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -6.04853	SlogP: 4.61347	Reactive groups: 1

Topological Properties
Globularity: 0.00942098	Sterimol/B1: 2.68221	Sterimol/B2: 3.1003	Sterimol/B3: 4.4175
Sterimol/B4: 6.43533	Sterimol/L: 24.2221

Surface and Volume Properties
Accessible surface: 721.548	Positive charged surface: 468.772	Negative charged surface: 252.777	Volume: 373.5
Hydrophobic surface: 595.784	Hydrophilic surface: 125.764

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.