MMsINC Database Search


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MMsINC code: MMs00498644

Type: Neutral
Formula: C₁₈H₁₃NO₄

SMILES:

O(Cc1c2c(ccc1)cccc2)c1ccc([N+](=O)[O-])cc1C=O

InChI:

InChI=1/C18H13NO4/c20-11-15-10-16(19(21)22)8-9-18(15)23-12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6851 kcal/mol

Physical Properties
Molecular Weight: 307.305 g/mol	logS: -5.87738	SlogP: 4.4059	Reactive groups: 1

Topological Properties
Globularity: 0.00299587	Sterimol/B1: 2.37413	Sterimol/B2: 2.37597	Sterimol/B3: 3.24354
Sterimol/B4: 6.74275	Sterimol/L: 16.4596

Surface and Volume Properties
Accessible surface: 529.167	Positive charged surface: 235.065	Negative charged surface: 283.031	Volume: 282.25
Hydrophobic surface: 383.36	Hydrophilic surface: 145.807

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.