MMsINC Database Search


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MMsINC code: MMs02214165

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C11H11NO2/c1-2-14-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9068 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.38372	SlogP: 2.3446	Reactive groups: 0

Topological Properties
Globularity: 0.0117533	Sterimol/B1: 2.37693	Sterimol/B2: 2.38182	Sterimol/B3: 4.1077
Sterimol/B4: 4.25648	Sterimol/L: 13.9261

Surface and Volume Properties
Accessible surface: 405.163	Positive charged surface: 243.011	Negative charged surface: 156.614	Volume: 189.25
Hydrophobic surface: 296.77	Hydrophilic surface: 108.393

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.