MMsINC Database Search


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MMsINC code: MMs02658058

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

OC(=O)\C(=C\c1c2c([nH]c1)cccc2)\C

InChI:

InChI=1/C12H11NO2/c1-8(12(14)15)6-9-7-13-11-5-3-2-4-10(9)11/h2-7,13H,1H3,(H,14,15)/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2749 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.16695	SlogP: 2.6558	Reactive groups: 0

Topological Properties
Globularity: 0.0659912	Sterimol/B1: 2.63196	Sterimol/B2: 2.77463	Sterimol/B3: 3.31072
Sterimol/B4: 5.29374	Sterimol/L: 12.5802

Surface and Volume Properties
Accessible surface: 404.027	Positive charged surface: 236.737	Negative charged surface: 162.978	Volume: 194.625
Hydrophobic surface: 289.462	Hydrophilic surface: 114.565

Pharmacophoric Properties
Hydrogen bond donors: 3	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.