MMsINC Database Search


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MMsINC code: MMs01722218

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(CC(=O)NCCC(C)C)c1ccc(cc1OC)CO

InChI:

InChI=1/C15H23NO4/c1-11(2)6-7-16-15(18)10-20-13-5-4-12(9-17)8-14(13)19-3/h4-5,8,11,17H,6-7,9-10H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0325 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -2.98865	SlogP: 1.995	Reactive groups: 0

Topological Properties
Globularity: 0.0204422	Sterimol/B1: 2.34628	Sterimol/B2: 3.79319	Sterimol/B3: 4.7288
Sterimol/B4: 5.26793	Sterimol/L: 18.7559

Surface and Volume Properties
Accessible surface: 580.983	Positive charged surface: 436.922	Negative charged surface: 144.061	Volume: 284.875
Hydrophobic surface: 407.931	Hydrophilic surface: 173.052

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