MMsINC Database Search


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MMsINC code: MMs01698627

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

O(C(=O)Cn1cc(c2c1cccc2)C(OC)=O)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H17NO6/c1-25-19(23)13-7-9-14(10-8-13)27-18(22)12-21-11-16(20(24)26-2)15-5-3-4-6-17(15)21/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9255 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -4.47275	SlogP: 3.0865	Reactive groups: 0

Topological Properties
Globularity: 0.0806529	Sterimol/B1: 2.43766	Sterimol/B2: 5.66925	Sterimol/B3: 5.99681
Sterimol/B4: 6.49039	Sterimol/L: 18.5915

Surface and Volume Properties
Accessible surface: 644.125	Positive charged surface: 416.894	Negative charged surface: 221.446	Volume: 340.75
Hydrophobic surface: 527.958	Hydrophilic surface: 116.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.