MMsINC Database Search


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MMsINC code: MMs00577767

Type: Ionized
Formula: C₁₅H₁₁N₂O₇-

SMILES:

Oc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])CC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C15H12N2O7/c18-14-12(16(21)22)7-9(8-13(14)17(23)24)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8454 kcal/mol

Physical Properties
Molecular Weight: 331.26 g/mol	logS: -4.59864	SlogP: 1.28477	Reactive groups: 0

Topological Properties
Globularity: 0.0618082	Sterimol/B1: 2.65316	Sterimol/B2: 4.84481	Sterimol/B3: 5.04776
Sterimol/B4: 5.20286	Sterimol/L: 14.9729

Surface and Volume Properties
Accessible surface: 520.862	Positive charged surface: 190.882	Negative charged surface: 329.98	Volume: 274.875
Hydrophobic surface: 266.299	Hydrophilic surface: 254.563

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

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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Parent related molecule:

MMs00577766
CHEMBLOCK-ZINC04769702