MMsINC Database Search


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MMsINC code: MMs00841270

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)CCNC(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9538 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -1.71968	SlogP: 1.59367	Reactive groups: 0

Topological Properties
Globularity: 0.0529133	Sterimol/B1: 2.35214	Sterimol/B2: 2.52114	Sterimol/B3: 3.99968
Sterimol/B4: 4.92342	Sterimol/L: 16.6091

Surface and Volume Properties
Accessible surface: 457.237	Positive charged surface: 342.895	Negative charged surface: 114.342	Volume: 207.5
Hydrophobic surface: 375.788	Hydrophilic surface: 81.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.