MMsINC Database Search


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MMsINC code: MMs02323363

Type: Ionized
Formula: C₁₇H₁₄ClO₃-

SMILES:

Clc1cccc(C(=O)c2c(cc(cc2C)C)C)c1C(=O)[O-]

InChI:

InChI=1/C17H15ClO3/c1-9-7-10(2)14(11(3)8-9)16(19)12-5-4-6-13(18)15(12)17(20)21/h4-8H,1-3H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4412 kcal/mol

Physical Properties
Molecular Weight: 301.749 g/mol	logS: -5.84359	SlogP: 2.85976	Reactive groups: 0

Topological Properties
Globularity: 0.200431	Sterimol/B1: 3.90997	Sterimol/B2: 4.1054	Sterimol/B3: 5.159
Sterimol/B4: 5.44887	Sterimol/L: 14.5389

Surface and Volume Properties
Accessible surface: 499.839	Positive charged surface: 227.196	Negative charged surface: 272.644	Volume: 280.25
Hydrophobic surface: 419.261	Hydrophilic surface: 80.578

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

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:

MMs02323362
NCID-ZINC01691209