MMsINC Database Search


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MMsINC code: MMs01377422

Type: Neutral
Formula: C₁₅H₁₃NO₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1CC

InChI:

InChI=1/C15H13NO4/c1-2-11-6-3-4-9-14(11)20-15(17)12-7-5-8-13(10-12)16(18)19/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0443 kcal/mol

Physical Properties
Molecular Weight: 271.272 g/mol	logS: -4.96486	SlogP: 3.37637	Reactive groups: 0

Topological Properties
Globularity: 0.118302	Sterimol/B1: 2.34103	Sterimol/B2: 3.93614	Sterimol/B3: 3.93783
Sterimol/B4: 6.90285	Sterimol/L: 15.1257

Surface and Volume Properties
Accessible surface: 494.092	Positive charged surface: 235.058	Negative charged surface: 259.034	Volume: 251.25
Hydrophobic surface: 365.48	Hydrophilic surface: 128.612

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.