MMsINC Database Search


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MMsINC code: MMs03905090

Type: Ionized
Formula: C₁₈H₁₄ClO₄-

SMILES:

Clc1c(O)c(ccc1C(C(=O)[O-])C)C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C18H15ClO4/c1-11(18(22)23)13-8-9-14(17(21)16(13)19)15(20)10-7-12-5-3-2-4-6-12/h2-11,21H,1H3,(H,22,23)/p-1/b10-7-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.045 kcal/mol

Physical Properties
Molecular Weight: 329.759 g/mol	logS: -4.82894	SlogP: 2.7951	Reactive groups: 1

Topological Properties
Globularity: 0.0729532	Sterimol/B1: 2.97161	Sterimol/B2: 3.74864	Sterimol/B3: 4.81835
Sterimol/B4: 5.16108	Sterimol/L: 16.6047

Surface and Volume Properties
Accessible surface: 554.435	Positive charged surface: 265.625	Negative charged surface: 288.81	Volume: 299.625
Hydrophobic surface: 416.013	Hydrophilic surface: 138.422

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

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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Parent related molecule:

MMs03905089
PUBCHEM-ZINC06929745