MMsINC Database Search


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MMsINC code: MMs01693611

Type: Ionized
Formula: C₁₆H₈NO₇-

SMILES:

O1c2cc(Oc3ccc([N+](=O)[O-])cc3C(=O)[O-])ccc2C=CC1=O

InChI:

InChI=1/C16H9NO7/c18-15-6-2-9-1-4-11(8-14(9)24-15)23-13-5-3-10(17(21)22)7-12(13)16(19)20/h1-8H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9572 kcal/mol

Physical Properties
Molecular Weight: 326.24 g/mol	logS: -5.57379	SlogP: 1.6828	Reactive groups: 0

Topological Properties
Globularity: 0.0907964	Sterimol/B1: 2.49114	Sterimol/B2: 3.90131	Sterimol/B3: 5.04391
Sterimol/B4: 5.88316	Sterimol/L: 15.541

Surface and Volume Properties
Accessible surface: 507.806	Positive charged surface: 203.044	Negative charged surface: 304.762	Volume: 264.875
Hydrophobic surface: 278.722	Hydrophilic surface: 229.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01693610
ENAMINE-ZINC06653314