MMsINC Database Search


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MMsINC code: MMs02428921

Type: Neutral
Formula: C₁₃H₁₇NO

SMILES:

Oc1ccccc1\N=C\C1CCCCC1

InChI:

InChI=1/C13H17NO/c15-13-9-5-4-8-12(13)14-10-11-6-2-1-3-7-11/h4-5,8-11,15H,1-3,6-7H2/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2839 kcal/mol

Physical Properties
Molecular Weight: 203.285 g/mol	logS: -3.03429	SlogP: 3.6748	Reactive groups: 0

Topological Properties
Globularity: 0.0587727	Sterimol/B1: 2.50327	Sterimol/B2: 2.9712	Sterimol/B3: 3.55323
Sterimol/B4: 5.68284	Sterimol/L: 14.2338

Surface and Volume Properties
Accessible surface: 448.091	Positive charged surface: 315.111	Negative charged surface: 132.98	Volume: 217.875
Hydrophobic surface: 389.776	Hydrophilic surface: 58.315

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.