MMsINC Database Search


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MMsINC code: MMs01585140

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

o1cccc1C(OC(C(=O)c1[nH]c(C)c(C(OC)=O)c1C)C)=O

InChI:

InChI=1/C16H17NO6/c1-8-12(16(20)21-4)9(2)17-13(8)14(18)10(3)23-15(19)11-6-5-7-22-11/h5-7,10,17H,1-4H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1201 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -3.39637	SlogP: 2.43934	Reactive groups: 0

Topological Properties
Globularity: 0.0598527	Sterimol/B1: 2.08724	Sterimol/B2: 3.37246	Sterimol/B3: 4.40124
Sterimol/B4: 6.8896	Sterimol/L: 18.1858

Surface and Volume Properties
Accessible surface: 586.895	Positive charged surface: 339.085	Negative charged surface: 247.809	Volume: 293.5
Hydrophobic surface: 437.023	Hydrophilic surface: 149.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.