MMsINC Database Search


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MMsINC code: MMs02517623

Type: Neutral
Formula: C₁₄H₁₇ClO₃

SMILES:

ClC1CCCCC1(O)C(C(O)=O)c1ccccc1

InChI:

InChI=1/C14H17ClO3/c15-11-8-4-5-9-14(11,18)12(13(16)17)10-6-2-1-3-7-10/h1-3,6-7,11-12,18H,4-5,8-9H2,(H,16,17)/t11-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3403 kcal/mol

Physical Properties
Molecular Weight: 268.74 g/mol	logS: -2.80897	SlogP: 3.1872	Reactive groups: 0

Topological Properties
Globularity: 0.203123	Sterimol/B1: 3.51255	Sterimol/B2: 3.58114	Sterimol/B3: 4.50692
Sterimol/B4: 6.36658	Sterimol/L: 12.1848

Surface and Volume Properties
Accessible surface: 442.797	Positive charged surface: 263.821	Negative charged surface: 178.975	Volume: 247
Hydrophobic surface: 305.919	Hydrophilic surface: 136.878

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

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

MMs02517624
NCID-ZINC06018653