MMsINC Database Search


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MMsINC code: MMs02104166

Type: Ionized
Formula: C₁₆H₁₂ClO₃-

SMILES:

Clc1cc(ccc1)C(CC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H13ClO3/c17-13-8-4-7-12(9-13)14(16(19)20)10-15(18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H,19,20)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7739 kcal/mol

Physical Properties
Molecular Weight: 287.722 g/mol	logS: -4.26622	SlogP: 2.4465	Reactive groups: 0

Topological Properties
Globularity: 0.0746854	Sterimol/B1: 3.11608	Sterimol/B2: 3.91967	Sterimol/B3: 4.09959
Sterimol/B4: 5.11294	Sterimol/L: 14.8216

Surface and Volume Properties
Accessible surface: 507.729	Positive charged surface: 215.138	Negative charged surface: 292.591	Volume: 264.375
Hydrophobic surface: 410.204	Hydrophilic surface: 97.525

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02104165
KEYORGANICS-ZINC01397568