MMsINC Database Search


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MMsINC code: MMs01864611

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

OC(=O)C(NCCO)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C13H17NO4/c1-9-2-4-10(5-3-9)12(16)8-11(13(17)18)14-6-7-15/h2-5,11,14-15H,6-8H2,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3443 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -1.60587	SlogP: 0.60292	Reactive groups: 0

Topological Properties
Globularity: 0.0531394	Sterimol/B1: 3.05724	Sterimol/B2: 3.38195	Sterimol/B3: 3.77306
Sterimol/B4: 5.84799	Sterimol/L: 14.5033

Surface and Volume Properties
Accessible surface: 492.056	Positive charged surface: 321.999	Negative charged surface: 170.057	Volume: 242
Hydrophobic surface: 327.773	Hydrophilic surface: 164.283

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.