MMsINC Database Search


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MMsINC code: MMs02761646

Type: Neutral
Formula: C₁₆H₁₃Cl₃O₃

SMILES:

Clc1cccc(Cl)c1COc1c(OCC)cc(cc1Cl)C=O

InChI:

InChI=1/C16H13Cl3O3/c1-2-21-15-7-10(8-20)6-14(19)16(15)22-9-11-12(17)4-3-5-13(11)18/h3-8H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6149 kcal/mol

Physical Properties
Molecular Weight: 359.636 g/mol	logS: -5.78973	SlogP: 5.7034	Reactive groups: 1

Topological Properties
Globularity: 0.0233359	Sterimol/B1: 2.28386	Sterimol/B2: 2.43757	Sterimol/B3: 2.92899
Sterimol/B4: 9.42399	Sterimol/L: 15.0417

Surface and Volume Properties
Accessible surface: 534.023	Positive charged surface: 269.644	Negative charged surface: 264.379	Volume: 301.75
Hydrophobic surface: 437.818	Hydrophilic surface: 96.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.