MMsINC Database Search


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MMsINC code: MMs00494145

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

O1C=2C(CCCC=2)=Cc2cc([N+](=O)[O-])ccc12

InChI:

InChI=1/C13H11NO3/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)17-13/h4-8H,1-3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2882 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -4.18278	SlogP: 3.4384	Reactive groups: 0

Topological Properties
Globularity: 0.021972	Sterimol/B1: 2.7683	Sterimol/B2: 3.00313	Sterimol/B3: 3.17091
Sterimol/B4: 5.10799	Sterimol/L: 13.8719

Surface and Volume Properties
Accessible surface: 424.186	Positive charged surface: 228.135	Negative charged surface: 196.051	Volume: 209.875
Hydrophobic surface: 320.623	Hydrophilic surface: 103.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.