MMsINC Database Search


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MMsINC code: MMs02304092

Type: Neutral
Formula: C₁₃H₇NO₄

SMILES:

Oc1c2c(C(=O)c3ncccc3C2=O)c(O)cc1

InChI:

InChI=1/C13H7NO4/c15-7-3-4-8(16)10-9(7)12(17)6-2-1-5-14-11(6)13(10)18/h1-5,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6046 kcal/mol

Physical Properties
Molecular Weight: 241.202 g/mol	logS: -2.05588	SlogP: 1.2682	Reactive groups: 0

Topological Properties
Globularity: 0.00683503	Sterimol/B1: 2.097	Sterimol/B2: 2.24319	Sterimol/B3: 4.1924
Sterimol/B4: 4.86239	Sterimol/L: 12.3279

Surface and Volume Properties
Accessible surface: 403.247	Positive charged surface: 246.031	Negative charged surface: 157.216	Volume: 202.875
Hydrophobic surface: 234.516	Hydrophilic surface: 168.731

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.