MMsINC Database Search


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MMsINC code: MMs02350337

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

O(C(=O)c1c2c(ccc1)c([N+](=O)[O-])ccc2)CC

InChI:

InChI=1/C13H11NO4/c1-2-18-13(15)11-7-3-6-10-9(11)5-4-8-12(10)14(16)17/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0813 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -4.76193	SlogP: 2.9247	Reactive groups: 0

Topological Properties
Globularity: 0.0126358	Sterimol/B1: 2.43182	Sterimol/B2: 2.56236	Sterimol/B3: 4.74653
Sterimol/B4: 5.16304	Sterimol/L: 14.9802

Surface and Volume Properties
Accessible surface: 455.363	Positive charged surface: 228.92	Negative charged surface: 214.513	Volume: 220.375
Hydrophobic surface: 327.014	Hydrophilic surface: 128.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.