MMsINC Database Search


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MMsINC code: MMs02886245

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

Oc1cc(NCCO)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4197 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -0.77732	SlogP: 1.10482	Reactive groups: 0

Topological Properties
Globularity: 0.0305362	Sterimol/B1: 2.61956	Sterimol/B2: 2.69043	Sterimol/B3: 3.28325
Sterimol/B4: 4.37206	Sterimol/L: 12.4424

Surface and Volume Properties
Accessible surface: 385.394	Positive charged surface: 273.404	Negative charged surface: 111.99	Volume: 170.25
Hydrophobic surface: 269.539	Hydrophilic surface: 115.855

Pharmacophoric Properties
Hydrogen bond donors: 3	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.