MMsINC Database Search


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MMsINC code: MMs02827321

Type: Neutral
Formula: C₁₂H₁₃NO

SMILES:

O=C(NCC=C)\C=C\c1ccccc1

InChI:

InChI=1/C12H13NO/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2,(H,13,14)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3138 kcal/mol

Physical Properties
Molecular Weight: 187.242 g/mol	logS: -2.53306	SlogP: 2.002	Reactive groups: 0

Topological Properties
Globularity: 0.0142096	Sterimol/B1: 2.25945	Sterimol/B2: 3.19929	Sterimol/B3: 3.55865
Sterimol/B4: 4.32057	Sterimol/L: 15.4221

Surface and Volume Properties
Accessible surface: 437.79	Positive charged surface: 243.074	Negative charged surface: 194.716	Volume: 202.75
Hydrophobic surface: 323.429	Hydrophilic surface: 114.361

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.