MMsINC Database Search


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MMsINC code: MMs03482017

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(NCCc1ccccc1)C

InChI:

InChI=1/C9H13NO/c1-11-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.286 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.25984	SlogP: 1.38007	Reactive groups: 1

Topological Properties
Globularity: 0.0551709	Sterimol/B1: 2.36493	Sterimol/B2: 3.51383	Sterimol/B3: 3.53032
Sterimol/B4: 3.71119	Sterimol/L: 13.3232

Surface and Volume Properties
Accessible surface: 382.778	Positive charged surface: 274.291	Negative charged surface: 108.487	Volume: 167.375
Hydrophobic surface: 360.757	Hydrophilic surface: 22.021

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.