MMsINC Database Search


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MMsINC code: MMs03408914

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C/C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H23NO5/c1-14(2)27-18-11-9-15(13-19(18)25-3)10-12-20(23)22-17-8-6-5-7-16(17)21(24)26-4/h5-14H,1-4H3,(H,22,23)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.008 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.9976	SlogP: 3.9209	Reactive groups: 0

Topological Properties
Globularity: 0.154496	Sterimol/B1: 2.41722	Sterimol/B2: 3.46233	Sterimol/B3: 7.29483
Sterimol/B4: 7.83987	Sterimol/L: 16.459

Surface and Volume Properties
Accessible surface: 669.022	Positive charged surface: 478.712	Negative charged surface: 190.311	Volume: 357.125
Hydrophobic surface: 569.371	Hydrophilic surface: 99.651

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.