MMsINC Database Search


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MMsINC code: MMs02215660

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O=C(N)CCCc1ccccc1

InChI:

InChI=1/C10H13NO/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5827 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -2.09561	SlogP: 1.49457	Reactive groups: 0

Topological Properties
Globularity: 0.0798612	Sterimol/B1: 3.0925	Sterimol/B2: 3.61746	Sterimol/B3: 3.61828
Sterimol/B4: 3.64242	Sterimol/L: 13.1482

Surface and Volume Properties
Accessible surface: 386.406	Positive charged surface: 247.446	Negative charged surface: 138.96	Volume: 171.625
Hydrophobic surface: 278.069	Hydrophilic surface: 108.337

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.