MMsINC Database Search


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MMsINC code: MMs00323472

Type: Neutral
Formula: C₁₀H₁₅NO₃

SMILES:

O(CC(O)CN)c1ccccc1OC

InChI:

InChI=1/C10H15NO3/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4144 kcal/mol

Physical Properties
Molecular Weight: 197.234 g/mol	logS: -0.97446	SlogP: 0.3936	Reactive groups: 0

Topological Properties
Globularity: 0.0392942	Sterimol/B1: 2.45738	Sterimol/B2: 2.5677	Sterimol/B3: 3.37626
Sterimol/B4: 7.31891	Sterimol/L: 13.0273

Surface and Volume Properties
Accessible surface: 432.253	Positive charged surface: 325.371	Negative charged surface: 106.881	Volume: 195.375
Hydrophobic surface: 309.316	Hydrophilic surface: 122.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00323473
ASINEX-ZINC04299047