MMsINC Database Search


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MMsINC code: MMs00486496

Type: Neutral
Formula: C₁₃H₁₁NO₃

SMILES:

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

InChI:

InChI=1/C13H11NO3/c1-10-2-6-12(7-3-10)17-13-8-4-11(5-9-13)14(15)16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4334 kcal/mol

Physical Properties
Molecular Weight: 229.235 g/mol	logS: -4.43174	SlogP: 3.69552	Reactive groups: 0

Topological Properties
Globularity: 0.087816	Sterimol/B1: 2.42912	Sterimol/B2: 3.60891	Sterimol/B3: 3.64784
Sterimol/B4: 5.48986	Sterimol/L: 14.2349

Surface and Volume Properties
Accessible surface: 439.806	Positive charged surface: 211.169	Negative charged surface: 228.637	Volume: 216.375
Hydrophobic surface: 358.136	Hydrophilic surface: 81.67

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.