MMsINC Database Search


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MMsINC code: MMs02322193

Type: Neutral
Formula: C₁₄H₉NO₇

SMILES:

O(c1cc([N+](=O)[O-])c(cc1)C(O)=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H9NO7/c16-13(17)8-2-1-3-9(6-8)22-10-4-5-11(14(18)19)12(7-10)15(20)21/h1-7H,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6905 kcal/mol

Physical Properties
Molecular Weight: 303.226 g/mol	logS: -3.89662	SlogP: 2.7835	Reactive groups: 0

Topological Properties
Globularity: 0.126257	Sterimol/B1: 3.21792	Sterimol/B2: 3.78316	Sterimol/B3: 4.46525
Sterimol/B4: 6.35602	Sterimol/L: 13.3216

Surface and Volume Properties
Accessible surface: 491.29	Positive charged surface: 236.948	Negative charged surface: 254.342	Volume: 246.25
Hydrophobic surface: 237.236	Hydrophilic surface: 254.054

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02322194
NCID-ZINC01689776