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MMsINC code: MMs02517628

Type: Ionized
Formula: C₁₄H₁₆ClO₃-

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)/p-1/t11-,12+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9031 kcal/mol

Physical Properties
Molecular Weight: 267.732 g/mol	logS: -3.06942	SlogP: 1.8525	Reactive groups: 0

Topological Properties
Globularity: 0.170636	Sterimol/B1: 3.53183	Sterimol/B2: 3.54014	Sterimol/B3: 4.02989
Sterimol/B4: 5.78435	Sterimol/L: 12.7867

Surface and Volume Properties
Accessible surface: 442.492	Positive charged surface: 251.073	Negative charged surface: 191.419	Volume: 246.125
Hydrophobic surface: 324.485	Hydrophilic surface: 118.007

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02517627
NCID-ZINC06018656