MMsINC Database Search


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MMsINC code: MMs00813133

Type: Neutral
Formula: C₂₂H₂₇NO₄

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C/c1ccc(OC(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.87 kcal/mol

Physical Properties
Molecular Weight: 369.461 g/mol	logS: -4.67176	SlogP: 3.86307	Reactive groups: 0

Topological Properties
Globularity: 0.101538	Sterimol/B1: 2.72147	Sterimol/B2: 2.73997	Sterimol/B3: 6.79508
Sterimol/B4: 8.8393	Sterimol/L: 18.1401

Surface and Volume Properties
Accessible surface: 708.003	Positive charged surface: 511.426	Negative charged surface: 196.577	Volume: 375.25
Hydrophobic surface: 609.882	Hydrophilic surface: 98.121

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.