MMsINC Database Search


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MMsINC code: MMs02659832

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C14H13NO3/c1-11-2-4-12(5-3-11)10-18-14-8-6-13(7-9-14)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)=71.9769 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -4.46731	SlogP: 3.74862	Reactive groups: 0

Topological Properties
Globularity: 0.054059	Sterimol/B1: 3.52188	Sterimol/B2: 3.61669	Sterimol/B3: 3.61885
Sterimol/B4: 3.89619	Sterimol/L: 16.54

Surface and Volume Properties
Accessible surface: 482.071	Positive charged surface: 236.152	Negative charged surface: 245.919	Volume: 233.875
Hydrophobic surface: 391.056	Hydrophilic surface: 91.015

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.