MMsINC Database Search


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MMsINC code: MMs01284099

Type: Neutral
Formula: C₁₈H₁₇NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccc(cc2OC)C(=O)C)COC1

InChI:

InChI=1/C18H17NO7/c1-11(20)12-3-4-16(17(7-12)23-2)25-9-14-6-15(19(21)22)5-13-8-24-10-26-18(13)14/h3-7H,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.965 kcal/mol

Physical Properties
Molecular Weight: 359.334 g/mol	logS: -4.37696	SlogP: 3.7843	Reactive groups: 0

Topological Properties
Globularity: 0.0113849	Sterimol/B1: 2.41472	Sterimol/B2: 2.77439	Sterimol/B3: 3.25044
Sterimol/B4: 8.2596	Sterimol/L: 16.5405

Surface and Volume Properties
Accessible surface: 599.194	Positive charged surface: 369.693	Negative charged surface: 229.501	Volume: 315.5
Hydrophobic surface: 411.734	Hydrophilic surface: 187.46

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.