MMsINC Database Search


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MMsINC code: MMs00128237

Type: Neutral
Formula: C₁₃H₁₇NO₄

SMILES:

o1cccc1CNC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C13H17NO4/c15-12(14-8-9-4-3-7-18-9)10-5-1-2-6-11(10)13(16)17/h3-4,7,10-11H,1-2,5-6,8H2,(H,14,15)(H,16,17)/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.6209 kcal/mol

Physical Properties
Molecular Weight: 251.282 g/mol	logS: -2.3742	SlogP: 2.0532	Reactive groups: 0

Topological Properties
Globularity: 0.0676246	Sterimol/B1: 3.19924	Sterimol/B2: 3.34464	Sterimol/B3: 3.92914
Sterimol/B4: 5.87786	Sterimol/L: 13.8045

Surface and Volume Properties
Accessible surface: 474.859	Positive charged surface: 301.763	Negative charged surface: 173.096	Volume: 237.125
Hydrophobic surface: 348.423	Hydrophilic surface: 126.436

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00128238
ASINEX-ZINC00398287