MMsINC Database Search


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MMsINC code: MMs00261686

Type: Neutral
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)NCCC

InChI:

InChI=1/C12H17NO3/c1-4-8-13-12(14)11-9(15-2)6-5-7-10(11)16-3/h5-7H,4,8H2,1-3H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2806 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -2.16075	SlogP: 1.8436	Reactive groups: 0

Topological Properties
Globularity: 0.0631784	Sterimol/B1: 2.58972	Sterimol/B2: 4.0466	Sterimol/B3: 5.93549
Sterimol/B4: 5.94058	Sterimol/L: 13.4884

Surface and Volume Properties
Accessible surface: 473.505	Positive charged surface: 363.158	Negative charged surface: 110.347	Volume: 226.125
Hydrophobic surface: 398.028	Hydrophilic surface: 75.477

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.