MMsINC Database Search


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MMsINC code: MMs02317901

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NOCCC

InChI:

InChI=1/C11H15NO3/c1-3-8-15-12-11(13)9-4-6-10(14-2)7-5-9/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)=58.3922 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -2.36493	SlogP: 1.7666	Reactive groups: 0

Topological Properties
Globularity: 0.0128843	Sterimol/B1: 2.37537	Sterimol/B2: 2.37594	Sterimol/B3: 2.53165
Sterimol/B4: 5.44649	Sterimol/L: 16.4047

Surface and Volume Properties
Accessible surface: 459.41	Positive charged surface: 314.273	Negative charged surface: 145.136	Volume: 210.125
Hydrophobic surface: 364.463	Hydrophilic surface: 94.947

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.