MMsINC Database Search


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MMsINC code: MMs02863156

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC(O)(CC)c1ccccc1)C(=O)N

InChI:

InChI=1/C11H15NO3/c1-2-11(14,8-15-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H2,12,13)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9898 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.04026	SlogP: 1.691	Reactive groups: 0

Topological Properties
Globularity: 0.1599	Sterimol/B1: 2.50189	Sterimol/B2: 3.1395	Sterimol/B3: 4.22623
Sterimol/B4: 6.2955	Sterimol/L: 13.13

Surface and Volume Properties
Accessible surface: 417.791	Positive charged surface: 270.64	Negative charged surface: 147.151	Volume: 203.75
Hydrophobic surface: 248.229	Hydrophilic surface: 169.562

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