MMsINC Database Search


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MMsINC code: MMs00274823

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)Cn1c2c(cc1C)cccc2

InChI:

InChI=1/C11H11NO2/c1-8-6-9-4-2-3-5-10(9)12(8)7-11(13)14/h2-6H,7H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4337 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.87802	SlogP: 2.30072	Reactive groups: 0

Topological Properties
Globularity: 0.0843388	Sterimol/B1: 2.52365	Sterimol/B2: 2.67087	Sterimol/B3: 3.52898
Sterimol/B4: 6.29194	Sterimol/L: 11.0127

Surface and Volume Properties
Accessible surface: 388.003	Positive charged surface: 217.655	Negative charged surface: 165.034	Volume: 186.25
Hydrophobic surface: 296.16	Hydrophilic surface: 91.843

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

MMs00274824
ASINEX-ZINC02560761