MMsINC Database Search


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MMsINC code: MMs00057528

Type: Neutral
Formula: C₁₄H₇NO₅

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1358 kcal/mol

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

Topological Properties
Globularity: 0.00676329	Sterimol/B1: 2.62359	Sterimol/B2: 2.68398	Sterimol/B3: 4.01468
Sterimol/B4: 5.84404	Sterimol/L: 12.4134

Surface and Volume Properties
Accessible surface: 419.69	Positive charged surface: 186.66	Negative charged surface: 233.03	Volume: 220.375
Hydrophobic surface: 258.097	Hydrophilic surface: 161.593

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.