MMsINC Database Search


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MMsINC code: MMs00286327

Type: Neutral
Formula: C₁₂H₁₉NO₃

SMILES:

O(CC(O)CNCCO)c1ccccc1C

InChI:

InChI=1/C12H19NO3/c1-10-4-2-3-5-12(10)16-9-11(15)8-13-6-7-14/h2-5,11,13-15H,6-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1982 kcal/mol

Physical Properties
Molecular Weight: 225.288 g/mol	logS: -0.95759	SlogP: 0.31662	Reactive groups: 0

Topological Properties
Globularity: 0.0307922	Sterimol/B1: 1.969	Sterimol/B2: 2.38706	Sterimol/B3: 3.44975
Sterimol/B4: 6.79555	Sterimol/L: 15.8879

Surface and Volume Properties
Accessible surface: 489.405	Positive charged surface: 355.581	Negative charged surface: 133.824	Volume: 232.625
Hydrophobic surface: 379.856	Hydrophilic surface: 109.549

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00286328
ASINEX-ZINC03121264