MMsINC Database Search


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MMsINC code: MMs00620237

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1cc(ccc1OC)CCC(=O)N

InChI:

InChI=1/C11H15NO3/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3,5,7H,4,6H2,1-2H3,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6264 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.68115	SlogP: 1.12167	Reactive groups: 0

Topological Properties
Globularity: 0.0706717	Sterimol/B1: 2.33946	Sterimol/B2: 2.75107	Sterimol/B3: 3.51377
Sterimol/B4: 7.1941	Sterimol/L: 14.1382

Surface and Volume Properties
Accessible surface: 443.622	Positive charged surface: 340.495	Negative charged surface: 103.127	Volume: 206.125
Hydrophobic surface: 316.118	Hydrophilic surface: 127.504

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.