MMsINC Database Search


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MMsINC code: MMs02224122

Type: Neutral
Formula: C₁₈H₁₃NO₇

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)ccc4)c2OC1)C(OC)=O

InChI:

InChI=1/C18H13NO7/c1-23-13-5-3-4-9-10(13)6-12(19(21)22)15-11(18(20)24-2)7-14-17(16(9)15)26-8-25-14/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.078 kcal/mol

Physical Properties
Molecular Weight: 355.302 g/mol	logS: -6.31808	SlogP: 3.4251	Reactive groups: 0

Topological Properties
Globularity: 0.0254369	Sterimol/B1: 2.55604	Sterimol/B2: 2.86049	Sterimol/B3: 3.16564
Sterimol/B4: 9.33732	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 545.885	Positive charged surface: 346.5	Negative charged surface: 174.967	Volume: 295.875
Hydrophobic surface: 420.07	Hydrophilic surface: 125.815

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.