MMsINC Database Search


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MMsINC code: MMs00633033

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=Cc1c2c(n(c1)C(=O)CC)cccc2

InChI:

InChI=1/C12H11NO2/c1-2-12(15)13-7-9(8-14)10-5-3-4-6-11(10)13/h3-8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7243 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.17134	SlogP: 2.504	Reactive groups: 1

Topological Properties
Globularity: 0.0160607	Sterimol/B1: 2.37666	Sterimol/B2: 2.3775	Sterimol/B3: 4.27106
Sterimol/B4: 6.33086	Sterimol/L: 12.4777

Surface and Volume Properties
Accessible surface: 404.573	Positive charged surface: 224.418	Negative charged surface: 174.197	Volume: 197.875
Hydrophobic surface: 279.282	Hydrophilic surface: 125.291

Pharmacophoric Properties
Hydrogen bond donors: 0	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.