MMsINC Database Search


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MMsINC code: MMs02862110

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CCO)C(=O)NCC(C)c1ccccc1

InChI:

InChI=1/C12H17NO3/c1-10(11-5-3-2-4-6-11)9-13-12(15)16-8-7-14/h2-6,10,14H,7-9H2,1H3,(H,13,15)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.4606 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.66853	SlogP: 1.5086	Reactive groups: 0

Topological Properties
Globularity: 0.0719899	Sterimol/B1: 2.1507	Sterimol/B2: 2.26344	Sterimol/B3: 4.92494
Sterimol/B4: 5.16137	Sterimol/L: 15.8383

Surface and Volume Properties
Accessible surface: 482.688	Positive charged surface: 331.514	Negative charged surface: 151.174	Volume: 225.375
Hydrophobic surface: 350.854	Hydrophilic surface: 131.834

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.