MMsINC Database Search


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MMsINC code: MMs02253911

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

Oc1ccc(N(CCO)CCO)cc1

InChI:

InChI=1/C10H15NO3/c12-7-5-11(6-8-13)9-1-3-10(14)4-2-9/h1-4,12-14H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0842 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -0.54526	SlogP: 0.1832	Reactive groups: 0

Topological Properties
Globularity: 0.167301	Sterimol/B1: 2.75875	Sterimol/B2: 3.41498	Sterimol/B3: 3.82879
Sterimol/B4: 5.64957	Sterimol/L: 11.026

Surface and Volume Properties
Accessible surface: 401.51	Positive charged surface: 303.272	Negative charged surface: 98.2375	Volume: 195.5
Hydrophobic surface: 249.82	Hydrophilic surface: 151.69

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.