MMsINC Database Search


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MMsINC code: MMs02364888

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

Oc1cc(NC(OC(CCC)C)=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6586 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.67325	SlogP: 3.1293	Reactive groups: 0

Topological Properties
Globularity: 0.0440542	Sterimol/B1: 2.52297	Sterimol/B2: 2.6956	Sterimol/B3: 3.46985
Sterimol/B4: 6.08558	Sterimol/L: 14.6902

Surface and Volume Properties
Accessible surface: 472.86	Positive charged surface: 319.07	Negative charged surface: 153.79	Volume: 225.375
Hydrophobic surface: 331.999	Hydrophilic surface: 140.861

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.