MMsINC Database Search


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MMsINC code: MMs00002303

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1[nH]c2cc(ccc2c1)C)C

InChI:

InChI=1/C11H11NO2/c1-7-3-4-8-6-10(11(13)14-2)12-9(8)5-7/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0319 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.68335	SlogP: 2.26292	Reactive groups: 0

Topological Properties
Globularity: 0.0110308	Sterimol/B1: 2.37699	Sterimol/B2: 2.50698	Sterimol/B3: 2.5122
Sterimol/B4: 5.4095	Sterimol/L: 13.6239

Surface and Volume Properties
Accessible surface: 404.808	Positive charged surface: 252.527	Negative charged surface: 147.518	Volume: 185.375
Hydrophobic surface: 331.585	Hydrophilic surface: 73.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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.