MMsINC Database Search


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MMsINC code: MMs00696831

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C\c1ccc(OCCC)cc1

InChI:

InChI=1/C22H27NO4/c1-4-15-27-19-9-5-17(6-10-19)8-12-22(24)23-14-13-18-7-11-20(25-2)21(16-18)26-3/h5-12,16H,4,13-15H2,1-3H3,(H,23,24)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3346 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.54632	SlogP: 3.86467	Reactive groups: 0

Topological Properties
Globularity: 0.0408577	Sterimol/B1: 2.48676	Sterimol/B2: 3.09616	Sterimol/B3: 5.75512
Sterimol/B4: 5.88831	Sterimol/L: 24.5428

Surface and Volume Properties
Accessible surface: 730.625	Positive charged surface: 518.999	Negative charged surface: 211.626	Volume: 378
Hydrophobic surface: 630.231	Hydrophilic surface: 100.394

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.