MMsINC Database Search


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MMsINC code: MMs00118849

Type: Neutral
Formula: C₁₇H₁₇NO₅

SMILES:

O1C(Nc2cc(ccc2O)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C17H17NO5/c1-9-4-6-12(19)11(8-9)18-16-10-5-7-13(21-2)15(22-3)14(10)17(20)23-16/h4-8,16,18-19H,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9128 kcal/mol

Physical Properties
Molecular Weight: 315.325 g/mol	logS: -3.57327	SlogP: 3.09442	Reactive groups: 0

Topological Properties
Globularity: 0.0743797	Sterimol/B1: 2.22846	Sterimol/B2: 3.19906	Sterimol/B3: 5.33187
Sterimol/B4: 5.847	Sterimol/L: 15.8529

Surface and Volume Properties
Accessible surface: 555.327	Positive charged surface: 383.523	Negative charged surface: 171.803	Volume: 289.875
Hydrophobic surface: 426.168	Hydrophilic surface: 129.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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.