MMsINC Database Search


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MMsINC code: MMs02221258

Type: Neutral
Formula: C₁₀H₁₃NO

SMILES:

O1CCN(C1)Cc1ccccc1

InChI:

InChI=1/C10H13NO/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-5H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.85 kcal/mol

Physical Properties
Molecular Weight: 163.22 g/mol	logS: -1.25331	SlogP: 1.7427	Reactive groups: 0

Topological Properties
Globularity: 0.0951402	Sterimol/B1: 2.65853	Sterimol/B2: 3.51996	Sterimol/B3: 3.66061
Sterimol/B4: 3.94586	Sterimol/L: 12.0666

Surface and Volume Properties
Accessible surface: 368.877	Positive charged surface: 264.578	Negative charged surface: 104.299	Volume: 174
Hydrophobic surface: 332.665	Hydrophilic surface: 36.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.