MMsINC Database Search


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MMsINC code: MMs02378618

Type: Neutral
Formula: C₁₃H₁₅NO

SMILES:

O=C(NC1CCCC=C1)c1ccccc1

InChI:

InChI=1/C13H15NO/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1,3-5,7-9,12H,2,6,10H2,(H,14,15)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6663 kcal/mol

Physical Properties
Molecular Weight: 201.269 g/mol	logS: -2.78458	SlogP: 2.5251	Reactive groups: 0

Topological Properties
Globularity: 0.0688129	Sterimol/B1: 3.30611	Sterimol/B2: 3.37283	Sterimol/B3: 3.55481
Sterimol/B4: 4.19768	Sterimol/L: 14.0846

Surface and Volume Properties
Accessible surface: 432.693	Positive charged surface: 267.163	Negative charged surface: 165.53	Volume: 212.25
Hydrophobic surface: 369.886	Hydrophilic surface: 62.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.