MMsINC Database Search


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MMsINC code: MMs00489560

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O1C(=Nc2c(cc(OC)c(OC)c2)C1=O)c1c(OC)cccc1OC

InChI:

InChI=1/C18H17NO6/c1-21-12-6-5-7-13(22-2)16(12)17-19-11-9-15(24-4)14(23-3)8-10(11)18(20)25-17/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.598 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.71668	SlogP: 2.9697	Reactive groups: 0

Topological Properties
Globularity: 0.170296	Sterimol/B1: 2.32205	Sterimol/B2: 3.4343	Sterimol/B3: 5.4799
Sterimol/B4: 8.76086	Sterimol/L: 15.9355

Surface and Volume Properties
Accessible surface: 600.496	Positive charged surface: 460.49	Negative charged surface: 140.007	Volume: 311.875
Hydrophobic surface: 511.643	Hydrophilic surface: 88.853

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.