MMsINC Database Search


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MMsINC code: MMs02191814

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(CC)c1ccccc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13NO3/c1-2-18-14-6-4-3-5-13(14)11-7-9-12(10-8-11)15(16)17/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0171 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -4.97908	SlogP: 3.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0693445	Sterimol/B1: 2.14816	Sterimol/B2: 2.52209	Sterimol/B3: 3.45928
Sterimol/B4: 8.89091	Sterimol/L: 13.1693

Surface and Volume Properties
Accessible surface: 463.556	Positive charged surface: 240.391	Negative charged surface: 218.802	Volume: 234.375
Hydrophobic surface: 358.627	Hydrophilic surface: 104.929

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.