MMsINC Database Search


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MMsINC code: MMs03493624

Type: Neutral
Formula: C₁₈H₁₃NO₈

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)cc(OC)c4)c2OC1)C(O)=O

InChI:

InChI=1/C18H13NO8/c1-24-8-3-10-9(13(4-8)25-2)5-12(19(22)23)15-11(18(20)21)6-14-17(16(10)15)27-7-26-14/h3-6H,7H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.729 kcal/mol

Physical Properties
Molecular Weight: 371.301 g/mol	logS: -5.95613	SlogP: 3.3453	Reactive groups: 0

Topological Properties
Globularity: 0.0217058	Sterimol/B1: 2.75015	Sterimol/B2: 2.82789	Sterimol/B3: 4.65797
Sterimol/B4: 7.39053	Sterimol/L: 14.0033

Surface and Volume Properties
Accessible surface: 550.713	Positive charged surface: 347.55	Negative charged surface: 181.534	Volume: 300.5
Hydrophobic surface: 362.198	Hydrophilic surface: 188.515

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03493625
PUBCHEM-ZINC06017760