MMsINC Database Search


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MMsINC code: MMs00484844

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

O(C(=O)C(NC(=O)C)Cc1ccccc1)CC

InChI:

InChI=1/C13H17NO3/c1-3-17-13(16)12(14-10(2)15)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3,(H,14,15)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.969 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.33522	SlogP: 1.29687	Reactive groups: 0

Topological Properties
Globularity: 0.0603119	Sterimol/B1: 2.92189	Sterimol/B2: 3.12301	Sterimol/B3: 3.79832
Sterimol/B4: 7.13958	Sterimol/L: 14.2682

Surface and Volume Properties
Accessible surface: 483.854	Positive charged surface: 312.656	Negative charged surface: 171.198	Volume: 237.125
Hydrophobic surface: 396.861	Hydrophilic surface: 86.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.