MMsINC Database Search


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MMsINC code: MMs02601416

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(C(=O)c1c2c(ccc1)c([N+](=O)[O-])ccc2CC)C

InChI:

InChI=1/C14H13NO4/c1-3-9-7-8-12(15(17)18)10-5-4-6-11(13(9)10)14(16)19-2/h4-8H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.612 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -5.42386	SlogP: 3.09697	Reactive groups: 0

Topological Properties
Globularity: 0.0434007	Sterimol/B1: 2.05587	Sterimol/B2: 3.00274	Sterimol/B3: 3.09551
Sterimol/B4: 8.21721	Sterimol/L: 12.8268

Surface and Volume Properties
Accessible surface: 451.289	Positive charged surface: 234.158	Negative charged surface: 205.856	Volume: 234.5
Hydrophobic surface: 323.182	Hydrophilic surface: 128.107

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.