MMsINC Database Search


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MMsINC code: MMs02792072

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O=C(NO)c1ccc(cc1)-c1ccccc1C

InChI:

InChI=1/C14H13NO2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)14(16)15-17/h2-9,17H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6815 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -4.34069	SlogP: 2.78102	Reactive groups: 0

Topological Properties
Globularity: 0.0536802	Sterimol/B1: 2.13068	Sterimol/B2: 2.19231	Sterimol/B3: 3.82139
Sterimol/B4: 6.15409	Sterimol/L: 15.0087

Surface and Volume Properties
Accessible surface: 443.313	Positive charged surface: 239.665	Negative charged surface: 200.971	Volume: 225.75
Hydrophobic surface: 320.184	Hydrophilic surface: 123.129

Pharmacophoric Properties
Hydrogen bond donors: 2	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.