MMsINC Database Search


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MMsINC code: MMs01362981

Type: Neutral
Formula: C₂₁H₁₅NO₆

SMILES:

O1CC(=O)Nc2cc(ccc12)C(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C21H15NO6/c23-17-9-13-4-2-1-3-12(13)7-15(17)21(26)28-10-18(24)14-5-6-19-16(8-14)22-20(25)11-27-19/h1-9,23H,10-11H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.064 kcal/mol

Physical Properties
Molecular Weight: 377.352 g/mol	logS: -5.7831	SlogP: 2.916	Reactive groups: 0

Topological Properties
Globularity: 0.00456448	Sterimol/B1: 2.53372	Sterimol/B2: 2.58767	Sterimol/B3: 2.93742
Sterimol/B4: 7.56227	Sterimol/L: 20.4065

Surface and Volume Properties
Accessible surface: 624.732	Positive charged surface: 350.467	Negative charged surface: 263.194	Volume: 333.5
Hydrophobic surface: 428.745	Hydrophilic surface: 195.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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.