MMsINC Database Search


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MMsINC code: MMs02718890

Type: Neutral
Formula: C₁₆H₁₃Cl₃O₃

SMILES:

Clc1cc(Cl)c(Cl)cc1OC(C(Oc1ccc(cc1)C)=O)C

InChI:

InChI=1/C16H13Cl3O3/c1-9-3-5-11(6-4-9)22-16(20)10(2)21-15-8-13(18)12(17)7-14(15)19/h3-8,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2077 kcal/mol

Physical Properties
Molecular Weight: 359.636 g/mol	logS: -6.57976	SlogP: 5.32812	Reactive groups: 0

Topological Properties
Globularity: 0.0651137	Sterimol/B1: 3.01641	Sterimol/B2: 4.43101	Sterimol/B3: 4.76486
Sterimol/B4: 5.16346	Sterimol/L: 18.4076

Surface and Volume Properties
Accessible surface: 580.296	Positive charged surface: 236.653	Negative charged surface: 343.644	Volume: 303.625
Hydrophobic surface: 527.093	Hydrophilic surface: 53.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.