MMsINC Database Search


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MMsINC code: MMs01431588

Type: Neutral
Formula: C₂₁H₁₉NO₇

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C21H19NO7/c1-13(23)14-7-8-17(18(11-14)27-2)29-12-19(24)28-10-9-22-20(25)15-5-3-4-6-16(15)21(22)26/h3-8,11H,9-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6593 kcal/mol

Physical Properties
Molecular Weight: 397.383 g/mol	logS: -4.55027	SlogP: 2.116	Reactive groups: 1

Topological Properties
Globularity: 0.0666512	Sterimol/B1: 2.55027	Sterimol/B2: 3.36459	Sterimol/B3: 4.80829
Sterimol/B4: 8.34194	Sterimol/L: 17.6885

Surface and Volume Properties
Accessible surface: 677.821	Positive charged surface: 425.698	Negative charged surface: 252.123	Volume: 359.875
Hydrophobic surface: 517.261	Hydrophilic surface: 160.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.