MMsINC Database Search


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MMsINC code: MMs02757745

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccccc1C(=O)NC(CC)CO

InChI:

InChI=1/C12H17NO3/c1-3-9(8-14)13-12(15)10-6-4-5-7-11(10)16-2/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5601 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.90783	SlogP: 1.1959	Reactive groups: 0

Topological Properties
Globularity: 0.141504	Sterimol/B1: 2.25365	Sterimol/B2: 3.99901	Sterimol/B3: 5.56729
Sterimol/B4: 6.18285	Sterimol/L: 12.0897

Surface and Volume Properties
Accessible surface: 459.358	Positive charged surface: 335.492	Negative charged surface: 123.867	Volume: 225.25
Hydrophobic surface: 361.715	Hydrophilic surface: 97.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.