MMsINC Database Search


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MMsINC code: MMs00635672

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(CC(OC)=O)c1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C13H17NO4/c1-3-4-12(15)14-10-5-7-11(8-6-10)18-9-13(16)17-2/h5-8H,3-4,9H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4312 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.76987	SlogP: 1.977	Reactive groups: 1

Topological Properties
Globularity: 0.0167842	Sterimol/B1: 2.48976	Sterimol/B2: 3.19879	Sterimol/B3: 3.60042
Sterimol/B4: 4.09926	Sterimol/L: 19.1302

Surface and Volume Properties
Accessible surface: 524.945	Positive charged surface: 369.226	Negative charged surface: 155.719	Volume: 246.125
Hydrophobic surface: 400.946	Hydrophilic surface: 123.999

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.