MMsINC Database Search


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MMsINC code: MMs03461199

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C21H25NO4/c1-4-26-18-9-5-16(6-10-18)8-12-21(23)22-14-13-17-7-11-19(24-2)20(15-17)25-3/h5-12,15H,4,13-14H2,1-3H3,(H,22,23)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.513 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.34455	SlogP: 3.47457	Reactive groups: 0

Topological Properties
Globularity: 0.108311	Sterimol/B1: 2.27486	Sterimol/B2: 4.04678	Sterimol/B3: 5.33517
Sterimol/B4: 10.3207	Sterimol/L: 16.8848

Surface and Volume Properties
Accessible surface: 681.328	Positive charged surface: 503.285	Negative charged surface: 178.043	Volume: 355.875
Hydrophobic surface: 601.802	Hydrophilic surface: 79.526

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.