MMsINC Database Search


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MMsINC code: MMs02316973

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

Oc1cc(N(C)C)c(cc1)C

InChI:

InChI=1/C9H13NO/c1-7-4-5-8(11)6-9(7)10(2)3/h4-6,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2014 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.11081	SlogP: 1.76662	Reactive groups: 0

Topological Properties
Globularity: 0.210331	Sterimol/B1: 2.19643	Sterimol/B2: 3.51006	Sterimol/B3: 3.63854
Sterimol/B4: 6.75626	Sterimol/L: 9.88447

Surface and Volume Properties
Accessible surface: 355.934	Positive charged surface: 266.868	Negative charged surface: 89.0661	Volume: 163.125
Hydrophobic surface: 304.564	Hydrophilic surface: 51.37

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.