MMsINC Database Search


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MMsINC code: MMs03369390

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=C1N(c2c(cc(cc2)C)C=C1)C

InChI:

InChI=1/C11H11NO/c1-8-3-5-10-9(7-8)4-6-11(13)12(10)2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1549 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.58312	SlogP: 1.98462	Reactive groups: 0

Topological Properties
Globularity: 0.0208676	Sterimol/B1: 2.51225	Sterimol/B2: 2.51518	Sterimol/B3: 3.87887
Sterimol/B4: 4.6623	Sterimol/L: 11.3313

Surface and Volume Properties
Accessible surface: 368.272	Positive charged surface: 229.611	Negative charged surface: 138.661	Volume: 178.25
Hydrophobic surface: 326.924	Hydrophilic surface: 41.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.