MMsINC Database Search


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MMsINC code: MMs02663352

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(Oc1cc(C(C)(C)C)c(O)cc1)=O

InChI:

InChI=1/C17H16Cl2O3/c1-17(2,3)13-9-11(5-7-15(13)20)22-16(21)12-6-4-10(18)8-14(12)19/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.262 kcal/mol

Physical Properties
Molecular Weight: 339.218 g/mol	logS: -6.3117	SlogP: 5.2157	Reactive groups: 0

Topological Properties
Globularity: 0.085779	Sterimol/B1: 2.33939	Sterimol/B2: 3.02286	Sterimol/B3: 5.21221
Sterimol/B4: 7.13831	Sterimol/L: 16.1698

Surface and Volume Properties
Accessible surface: 555.65	Positive charged surface: 268.915	Negative charged surface: 286.735	Volume: 300.5
Hydrophobic surface: 458.638	Hydrophilic surface: 97.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.