MMsINC Database Search


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MMsINC code: MMs03024981

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(CC)C(=O)NC(Cc1ccccc1)CO

InChI:

InChI=1/C12H17NO3/c1-2-16-12(15)13-11(9-14)8-10-6-4-3-5-7-10/h3-7,11,14H,2,8-9H2,1H3,(H,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0994 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.79397	SlogP: 1.33607	Reactive groups: 0

Topological Properties
Globularity: 0.133834	Sterimol/B1: 3.26016	Sterimol/B2: 3.5383	Sterimol/B3: 3.64954
Sterimol/B4: 7.27043	Sterimol/L: 12.615

Surface and Volume Properties
Accessible surface: 474.539	Positive charged surface: 324.181	Negative charged surface: 150.357	Volume: 225.125
Hydrophobic surface: 360.494	Hydrophilic surface: 114.045

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.