MMsINC Database Search


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MMsINC code: MMs03536378

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(C)c1cc(OC)ccc1\C=C/C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H25NO5/c1-24-17-8-6-16(19(14-17)26-3)7-10-21(23)22-12-11-15-5-9-18(25-2)20(13-15)27-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,23)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.039 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.06772	SlogP: 3.09307	Reactive groups: 0

Topological Properties
Globularity: 0.109374	Sterimol/B1: 2.35433	Sterimol/B2: 4.44783	Sterimol/B3: 4.58586
Sterimol/B4: 8.68796	Sterimol/L: 17.9086

Surface and Volume Properties
Accessible surface: 684.06	Positive charged surface: 543.794	Negative charged surface: 140.266	Volume: 365.75
Hydrophobic surface: 621.553	Hydrophilic surface: 62.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.