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MMsINC code: MMs02104165

Type: Neutral
Formula: C₁₆H₁₃ClO₃

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)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0094 kcal/mol

Physical Properties
Molecular Weight: 288.73 g/mol	logS: -4.00577	SlogP: 3.7812	Reactive groups: 0

Topological Properties
Globularity: 0.0881547	Sterimol/B1: 3.31956	Sterimol/B2: 3.64463	Sterimol/B3: 4.33247
Sterimol/B4: 5.85964	Sterimol/L: 14.6731

Surface and Volume Properties
Accessible surface: 509.698	Positive charged surface: 239.237	Negative charged surface: 270.46	Volume: 264.125
Hydrophobic surface: 410.309	Hydrophilic surface: 99.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02104166
KEYORGANICS-ZINC01397568