MMsINC Database Search


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MMsINC code: MMs02732096

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1cc(NC(=O)C(C)C)ccc1OC

InChI:

InChI=1/C12H17NO3/c1-8(2)12(14)13-9-5-6-10(15-3)11(7-9)16-4/h5-8H,1-4H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4952 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.09863	SlogP: 2.2983	Reactive groups: 0

Topological Properties
Globularity: 0.0355377	Sterimol/B1: 2.62528	Sterimol/B2: 2.76297	Sterimol/B3: 3.16803
Sterimol/B4: 6.75088	Sterimol/L: 14.1115

Surface and Volume Properties
Accessible surface: 467.621	Positive charged surface: 357.493	Negative charged surface: 110.129	Volume: 223.875
Hydrophobic surface: 375.336	Hydrophilic surface: 92.285

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.