MMsINC Database Search


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MMsINC code: MMs03525249

Type: Neutral
Formula: C₇H₁₁NO₂

SMILES:

OCc1ccn(C)c1CO

InChI:

InChI=1/C7H11NO2/c1-8-3-2-6(4-9)7(8)5-10/h2-3,9-10H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.135 kcal/mol

Physical Properties
Molecular Weight: 141.17 g/mol	logS: 0.58293	SlogP: 0.9017	Reactive groups: 0

Topological Properties
Globularity: 0.0751377	Sterimol/B1: 2.44786	Sterimol/B2: 2.84344	Sterimol/B3: 3.90698
Sterimol/B4: 5.05489	Sterimol/L: 10.1874

Surface and Volume Properties
Accessible surface: 333.188	Positive charged surface: 252.76	Negative charged surface: 80.4286	Volume: 143.375
Hydrophobic surface: 192.968	Hydrophilic surface: 140.22

Pharmacophoric Properties
Hydrogen bond donors: 2	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.