MMsINC Database Search


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MMsINC code: MMs01744374

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1C(Nc2ccccc2OC)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C17H17NO5/c1-20-12-7-5-4-6-11(12)18-16-10-8-9-13(21-2)15(22-3)14(10)17(19)23-16/h4-9,16,18H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.332 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.51168	SlogP: 3.089	Reactive groups: 0

Topological Properties
Globularity: 0.145416	Sterimol/B1: 2.29645	Sterimol/B2: 2.38614	Sterimol/B3: 6.15918
Sterimol/B4: 7.06597	Sterimol/L: 15.6628

Surface and Volume Properties
Accessible surface: 562.496	Positive charged surface: 408.547	Negative charged surface: 153.949	Volume: 291.875
Hydrophobic surface: 470.463	Hydrophilic surface: 92.033

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.