MMsINC Database Search


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MMsINC code: MMs02498520

Type: Neutral
Formula: C₁₅H₉NO₆

SMILES:

O1c2c(cccc2CC(O)=O)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C15H9NO6/c17-12(18)7-8-3-1-4-9-13(19)10-5-2-6-11(16(20)21)15(10)22-14(8)9/h1-6H,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0324 kcal/mol

Physical Properties
Molecular Weight: 299.238 g/mol	logS: -4.82774	SlogP: 2.55857	Reactive groups: 0

Topological Properties
Globularity: 0.0523704	Sterimol/B1: 2.89483	Sterimol/B2: 2.94728	Sterimol/B3: 3.36747
Sterimol/B4: 7.64025	Sterimol/L: 12.3163

Surface and Volume Properties
Accessible surface: 460.979	Positive charged surface: 229.454	Negative charged surface: 231.525	Volume: 247.625
Hydrophobic surface: 279.417	Hydrophilic surface: 181.562

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02498521
NCID-ZINC05808487