MMsINC Database Search


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MMsINC code: MMs00306232

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O1CCOc2cc(N)c(cc12)C(=O)CC

InChI:

InChI=1/C11H13NO3/c1-2-9(13)7-5-10-11(6-8(7)12)15-4-3-14-10/h5-6H,2-4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2083 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.8694	SlogP: 1.6327	Reactive groups: 0

Topological Properties
Globularity: 0.02951	Sterimol/B1: 2.77581	Sterimol/B2: 2.88155	Sterimol/B3: 2.9312
Sterimol/B4: 6.04486	Sterimol/L: 12.9805

Surface and Volume Properties
Accessible surface: 404.256	Positive charged surface: 301.876	Negative charged surface: 102.381	Volume: 195.625
Hydrophobic surface: 288.885	Hydrophilic surface: 115.371

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.