MMsINC Database Search


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MMsINC code: MMs00608436

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

Oc1cc(ccc1)\C=N\C(CC)CO

InChI:

InChI=1/C11H15NO2/c1-2-10(8-13)12-7-9-4-3-5-11(14)6-9/h3-7,10,13-14H,2,8H2,1H3/b12-7+/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6127 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.45025	SlogP: 1.582	Reactive groups: 0

Topological Properties
Globularity: 0.139515	Sterimol/B1: 2.17809	Sterimol/B2: 2.52932	Sterimol/B3: 4.35205
Sterimol/B4: 6.27238	Sterimol/L: 12.2954

Surface and Volume Properties
Accessible surface: 438.267	Positive charged surface: 308.438	Negative charged surface: 129.829	Volume: 201.625
Hydrophobic surface: 310.545	Hydrophilic surface: 127.722

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.