MMsINC Database Search


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MMsINC code: MMs02435613

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(Cc1ccc(OC)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13NO4/c1-18-13-6-2-11(3-7-13)10-19-14-8-4-12(5-9-14)15(16)17/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1763 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -4.04377	SlogP: 3.4488	Reactive groups: 0

Topological Properties
Globularity: 0.0538942	Sterimol/B1: 2.91592	Sterimol/B2: 2.96079	Sterimol/B3: 3.90196
Sterimol/B4: 4.1075	Sterimol/L: 17.5603

Surface and Volume Properties
Accessible surface: 497.043	Positive charged surface: 269.26	Negative charged surface: 227.783	Volume: 239.75
Hydrophobic surface: 395.99	Hydrophilic surface: 101.053

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.