MMsINC Database Search


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MMsINC code: MMs02822347

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

O(C)c1cc(cc(C(=O)NCCO)c1O)CC=C

InChI:

InChI=1/C13H17NO4/c1-3-4-9-7-10(13(17)14-5-6-15)12(16)11(8-9)18-2/h3,7-8,15-16H,1,4-6H2,2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5276 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.48851	SlogP: 0.85137	Reactive groups: 0

Topological Properties
Globularity: 0.0458683	Sterimol/B1: 2.81602	Sterimol/B2: 3.07708	Sterimol/B3: 3.38584
Sterimol/B4: 7.88171	Sterimol/L: 14.2464

Surface and Volume Properties
Accessible surface: 509.227	Positive charged surface: 380.229	Negative charged surface: 128.998	Volume: 244.125
Hydrophobic surface: 325.359	Hydrophilic surface: 183.868

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.