MMsINC Database Search


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MMsINC code: MMs02837422

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C22H27NO4/c1-16(2)12-13-27-20-10-8-17(14-21(20)26-4)9-11-22(24)23-18-6-5-7-19(15-18)25-3/h5-11,14-16H,12-13H2,1-4H3,(H,23,24)/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.962 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -5.57125	SlogP: 4.7806	Reactive groups: 0

Topological Properties
Globularity: 0.0183688	Sterimol/B1: 2.97013	Sterimol/B2: 3.34867	Sterimol/B3: 3.71672
Sterimol/B4: 8.24712	Sterimol/L: 22.2187

Surface and Volume Properties
Accessible surface: 716.568	Positive charged surface: 502.089	Negative charged surface: 214.479	Volume: 373.875
Hydrophobic surface: 608.38	Hydrophilic surface: 108.188

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.