MMsINC Database Search


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MMsINC code: MMs00607032

Type: Neutral
Formula: C₁₈H₁₁NO₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc2c(cccc2)c1C=O

InChI:

InChI=1/C18H11NO5/c20-11-16-15-7-2-1-4-12(15)8-9-17(16)24-18(21)13-5-3-6-14(10-13)19(22)23/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.302 kcal/mol

Physical Properties
Molecular Weight: 321.288 g/mol	logS: -6.17316	SlogP: 3.7797	Reactive groups: 1

Topological Properties
Globularity: 0.0769704	Sterimol/B1: 4.09453	Sterimol/B2: 4.2712	Sterimol/B3: 4.60933
Sterimol/B4: 4.67647	Sterimol/L: 17.1867

Surface and Volume Properties
Accessible surface: 533.695	Positive charged surface: 242.604	Negative charged surface: 280.277	Volume: 282.375
Hydrophobic surface: 382.863	Hydrophilic surface: 150.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.