MMsINC Database Search


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MMsINC code: MMs00656402

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(CC)c1ccc(N2CC(CC2=O)C(OC)=O)cc1

InChI:

InChI=1/C14H17NO4/c1-3-19-12-6-4-11(5-7-12)15-9-10(8-13(15)16)14(17)18-2/h4-7,10H,3,8-9H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6498 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.05398	SlogP: 1.6112	Reactive groups: 0

Topological Properties
Globularity: 0.0180674	Sterimol/B1: 2.77918	Sterimol/B2: 3.34071	Sterimol/B3: 3.80673
Sterimol/B4: 4.62972	Sterimol/L: 18.2221

Surface and Volume Properties
Accessible surface: 512.513	Positive charged surface: 361.597	Negative charged surface: 150.916	Volume: 253.375
Hydrophobic surface: 407.277	Hydrophilic surface: 105.236

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.