MMsINC Database Search


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MMsINC code: MMs00260965

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=C1c2c(N(CC=C)C1=O)c(ccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6994 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -2.59143	SlogP: 1.71032	Reactive groups: 0

Topological Properties
Globularity: 0.0935583	Sterimol/B1: 2.38866	Sterimol/B2: 2.41524	Sterimol/B3: 3.66618
Sterimol/B4: 7.57945	Sterimol/L: 11.595

Surface and Volume Properties
Accessible surface: 390.739	Positive charged surface: 204.497	Negative charged surface: 186.242	Volume: 196.5
Hydrophobic surface: 245.872	Hydrophilic surface: 144.867

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.