MMsINC Database Search


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MMsINC code: MMs02486167

Type: Neutral
Formula: C₁₄H₇NO₅

SMILES:

Oc1c2c(cc([N+](=O)[O-])c1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H7NO5/c16-11-6-7(15(19)20)5-10-12(11)14(18)9-4-2-1-3-8(9)13(10)17/h1-6,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6718 kcal/mol

Physical Properties
Molecular Weight: 269.212 g/mol	logS: -4.31328	SlogP: 2.0758	Reactive groups: 0

Topological Properties
Globularity: 0.00245852	Sterimol/B1: 2.11861	Sterimol/B2: 2.22168	Sterimol/B3: 3.48942
Sterimol/B4: 5.5827	Sterimol/L: 14.0377

Surface and Volume Properties
Accessible surface: 431.965	Positive charged surface: 190.178	Negative charged surface: 241.787	Volume: 222.25
Hydrophobic surface: 242.887	Hydrophilic surface: 189.078

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.