MMsINC Database Search


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MMsINC code: MMs00611785

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(CC)c1ccccc1NC(=O)COC

InChI:

InChI=1/C11H15NO3/c1-3-15-10-7-5-4-6-9(10)12-11(13)8-14-2/h4-7H,3,8H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8615 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.1072	SlogP: 1.6702	Reactive groups: 0

Topological Properties
Globularity: 0.0238632	Sterimol/B1: 1.969	Sterimol/B2: 2.45008	Sterimol/B3: 2.72933
Sterimol/B4: 8.56742	Sterimol/L: 13.6818

Surface and Volume Properties
Accessible surface: 453.315	Positive charged surface: 334.113	Negative charged surface: 119.201	Volume: 208.875
Hydrophobic surface: 373.359	Hydrophilic surface: 79.956

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.