MMsINC Database Search


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MMsINC code: MMs02337615

Type: Ionized
Formula: C₁₅H₁₄ClO₃-

SMILES:

ClC=1CC(C(=O)c2ccccc2)(C)C(CC=1)C(=O)[O-]

InChI:

InChI=1/C15H15ClO3/c1-15(13(17)10-5-3-2-4-6-10)9-11(16)7-8-12(15)14(18)19/h2-7,12H,8-9H2,1H3,(H,18,19)/p-1/t12-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1328 kcal/mol

Physical Properties
Molecular Weight: 277.727 g/mol	logS: -2.91014	SlogP: 2.2671	Reactive groups: 0

Topological Properties
Globularity: 0.267594	Sterimol/B1: 2.42976	Sterimol/B2: 3.24152	Sterimol/B3: 5.81628
Sterimol/B4: 6.06536	Sterimol/L: 12.5229

Surface and Volume Properties
Accessible surface: 457.486	Positive charged surface: 212.12	Negative charged surface: 245.367	Volume: 256.25
Hydrophobic surface: 344.614	Hydrophilic surface: 112.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02337614
NCID-ZINC01710450