MMsINC Database Search


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MMsINC code: MMs02672373

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

OC(C)c1nc(ccc1)C(O)C

InChI:

InChI=1/C9H13NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-7,11-12H,1-2H3/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9871 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -0.62904	SlogP: 1.3792	Reactive groups: 0

Topological Properties
Globularity: 0.0908572	Sterimol/B1: 2.17205	Sterimol/B2: 2.4169	Sterimol/B3: 3.90276
Sterimol/B4: 6.40952	Sterimol/L: 11.3398

Surface and Volume Properties
Accessible surface: 377.495	Positive charged surface: 259.426	Negative charged surface: 118.069	Volume: 170.5
Hydrophobic surface: 251.022	Hydrophilic surface: 126.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.