MMsINC Database Search


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MMsINC code: MMs01740714

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(Nc1ccc(cc1)C=C)C(C)=C

InChI:

InChI=1/C12H13NO/c1-4-10-5-7-11(8-6-10)13-12(14)9(2)3/h4-8H,1-2H2,3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5036 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -3.19684	SlogP: 2.8442	Reactive groups: 0

Topological Properties
Globularity: 0.0200137	Sterimol/B1: 2.56932	Sterimol/B2: 3.03054	Sterimol/B3: 3.20633
Sterimol/B4: 4.64334	Sterimol/L: 14.3145

Surface and Volume Properties
Accessible surface: 421.948	Positive charged surface: 223.785	Negative charged surface: 198.163	Volume: 200.25
Hydrophobic surface: 308.504	Hydrophilic surface: 113.444

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.