MMsINC Database Search


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MMsINC code: MMs00610912

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

O(CC(=O)N)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C11H13NO3/c1-2-10(13)8-3-5-9(6-4-8)15-7-11(12)14/h3-6H,2,7H2,1H3,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0234 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -2.22786	SlogP: 1.1434	Reactive groups: 0

Topological Properties
Globularity: 0.0124724	Sterimol/B1: 2.37496	Sterimol/B2: 2.37515	Sterimol/B3: 2.4943
Sterimol/B4: 5.1397	Sterimol/L: 15.0924

Surface and Volume Properties
Accessible surface: 430.782	Positive charged surface: 272.742	Negative charged surface: 158.04	Volume: 200.375
Hydrophobic surface: 257.848	Hydrophilic surface: 172.934

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.