MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00787639

Type: Neutral
Formula: C₁₄H₁₈ClNO₃

SMILES:

Clc1ccccc1NC(=O)CCC(C(C)C)C(O)=O

InChI:

InChI=1/C14H18ClNO3/c1-9(2)10(14(18)19)7-8-13(17)16-12-6-4-3-5-11(12)15/h3-6,9-10H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0389 kcal/mol

Physical Properties
Molecular Weight: 283.755 g/mol	logS: -3.51492	SlogP: 3.4155	Reactive groups: 0

Topological Properties
Globularity: 0.0563548	Sterimol/B1: 2.20263	Sterimol/B2: 3.14544	Sterimol/B3: 4.19253
Sterimol/B4: 6.20828	Sterimol/L: 15.8572

Surface and Volume Properties
Accessible surface: 511.35	Positive charged surface: 296.578	Negative charged surface: 214.772	Volume: 266.5
Hydrophobic surface: 364.974	Hydrophilic surface: 146.376

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00787640
CHEMBRIDGE-ZINC04807104