MMsINC Database Search


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MMsINC code: MMs03319788

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

O(N(C)C)Cc1ccccc1

InChI:

InChI=1/C9H13NO/c1-10(2)11-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8044 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.27395	SlogP: 1.9462	Reactive groups: 1

Topological Properties
Globularity: 0.0598644	Sterimol/B1: 2.40678	Sterimol/B2: 2.57207	Sterimol/B3: 3.35684
Sterimol/B4: 4.83093	Sterimol/L: 12.0608

Surface and Volume Properties
Accessible surface: 379.818	Positive charged surface: 282.648	Negative charged surface: 97.1707	Volume: 169.25
Hydrophobic surface: 370.573	Hydrophilic surface: 9.245

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.