MMsINC Database Search


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MMsINC code: MMs01625650

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)c2cc3c(cc2)cccc3)cc1OC

InChI:

InChI=1/C21H19NO5/c1-25-18-11-16(21(24)27-3)17(12-19(18)26-2)22-20(23)15-9-8-13-6-4-5-7-14(13)10-15/h4-12H,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.811 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.71524	SlogP: 3.8959	Reactive groups: 0

Topological Properties
Globularity: 0.0255355	Sterimol/B1: 2.74678	Sterimol/B2: 3.21929	Sterimol/B3: 6.23739
Sterimol/B4: 7.00482	Sterimol/L: 18.6239

Surface and Volume Properties
Accessible surface: 636.01	Positive charged surface: 444.495	Negative charged surface: 181.708	Volume: 342.875
Hydrophobic surface: 562.757	Hydrophilic surface: 73.253

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.