MMsINC Database Search


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MMsINC code: MMs00489239

Type: Neutral
Formula: C₁₅H₁₈ClNO₃

SMILES:

Clc1cc(NC(=O)C2CCCCC2C(O)=O)c(cc1)C

InChI:

InChI=1/C15H18ClNO3/c1-9-6-7-10(16)8-13(9)17-14(18)11-4-2-3-5-12(11)15(19)20/h6-8,11-12H,2-5H2,1H3,(H,17,18)(H,19,20)/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7567 kcal/mol

Physical Properties
Molecular Weight: 295.766 g/mol	logS: -3.57335	SlogP: 3.47792	Reactive groups: 0

Topological Properties
Globularity: 0.0425186	Sterimol/B1: 2.10129	Sterimol/B2: 2.67214	Sterimol/B3: 3.28607
Sterimol/B4: 7.94188	Sterimol/L: 14.0005

Surface and Volume Properties
Accessible surface: 506.887	Positive charged surface: 293.138	Negative charged surface: 213.749	Volume: 271.5
Hydrophobic surface: 411.311	Hydrophilic surface: 95.576

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

MMs00489240
CHEMBLOCK-ZINC00051441