MMsINC Database Search


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MMsINC code: MMs00848231

Type: Ionized
Formula: C₁₇H₁₀ClO₂-

SMILES:

Clc1ccc(cc1)-c1cc(c2c(c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C17H11ClO2/c18-14-7-5-11(6-8-14)13-9-12-3-1-2-4-15(12)16(10-13)17(19)20/h1-10H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8842 kcal/mol

Physical Properties
Molecular Weight: 281.718 g/mol	logS: -6.65328	SlogP: 3.5237	Reactive groups: 0

Topological Properties
Globularity: 0.0460338	Sterimol/B1: 2.54476	Sterimol/B2: 2.71773	Sterimol/B3: 3.46846
Sterimol/B4: 7.3489	Sterimol/L: 15.6263

Surface and Volume Properties
Accessible surface: 488.8	Positive charged surface: 188.858	Negative charged surface: 286.434	Volume: 260.875
Hydrophobic surface: 407.711	Hydrophilic surface: 81.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

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Parent related molecule:

MMs00848230
CHEMDIV-ZINC00265850