MMsINC Database Search


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MMsINC code: MMs03137475

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(NCc1ccccc1)\C=C/C

InChI:

InChI=1/C11H13NO/c1-2-6-11(13)12-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3,(H,12,13)/b6-2-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6376 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.35764	SlogP: 2.1453	Reactive groups: 0

Topological Properties
Globularity: 0.077466	Sterimol/B1: 2.61482	Sterimol/B2: 3.6177	Sterimol/B3: 3.62361
Sterimol/B4: 4.07942	Sterimol/L: 14.152

Surface and Volume Properties
Accessible surface: 404.743	Positive charged surface: 248.229	Negative charged surface: 156.515	Volume: 189.5
Hydrophobic surface: 344.353	Hydrophilic surface: 60.39

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.