MMsINC Database Search


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MMsINC code: MMs02334946

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C(N)/C(=C/c1ccccc1)/CC

InChI:

InChI=1/C11H13NO/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,12,13)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2709 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -2.67499	SlogP: 1.9653	Reactive groups: 1

Topological Properties
Globularity: 0.0796288	Sterimol/B1: 2.35179	Sterimol/B2: 2.89012	Sterimol/B3: 3.46878
Sterimol/B4: 5.23111	Sterimol/L: 12.2522

Surface and Volume Properties
Accessible surface: 383.62	Positive charged surface: 244.626	Negative charged surface: 138.993	Volume: 184.5
Hydrophobic surface: 286.962	Hydrophilic surface: 96.658

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.