MMsINC Database Search


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MMsINC code: MMs03480450

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

Oc1ccccc1C(O)CNC

InChI:

InChI=1/C9H13NO2/c1-10-6-9(12)7-4-2-3-5-8(7)11/h2-5,9-12H,6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.738 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -0.56089	SlogP: 0.7405	Reactive groups: 0

Topological Properties
Globularity: 0.109822	Sterimol/B1: 2.11348	Sterimol/B2: 3.75595	Sterimol/B3: 4.00869
Sterimol/B4: 4.18223	Sterimol/L: 12.3113

Surface and Volume Properties
Accessible surface: 376.034	Positive charged surface: 266.661	Negative charged surface: 109.373	Volume: 171.75
Hydrophobic surface: 271.562	Hydrophilic surface: 104.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03480451
PUBCHEM-ZINC05996432