MMsINC Database Search


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MMsINC code: MMs01864610

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4782 kcal/mol

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

Topological Properties
Globularity: 0.0465416	Sterimol/B1: 2.65202	Sterimol/B2: 3.28436	Sterimol/B3: 4.66506
Sterimol/B4: 5.85794	Sterimol/L: 14.5626

Surface and Volume Properties
Accessible surface: 493.356	Positive charged surface: 328.646	Negative charged surface: 164.71	Volume: 243.625
Hydrophobic surface: 327.727	Hydrophilic surface: 165.629

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.