MMsINC Database Search


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MMsINC code: MMs00609586

Type: Neutral
Formula: C₁₆H₁₅ClO₄

SMILES:

Clc1cc(C)c(OCC(Oc2ccc(OC)cc2)=O)cc1

InChI:

InChI=1/C16H15ClO4/c1-11-9-12(17)3-8-15(11)20-10-16(18)21-14-6-4-13(19-2)5-7-14/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2386 kcal/mol

Physical Properties
Molecular Weight: 306.745 g/mol	logS: -4.5209	SlogP: 3.64142	Reactive groups: 0

Topological Properties
Globularity: 0.0429253	Sterimol/B1: 2.08367	Sterimol/B2: 2.90102	Sterimol/B3: 4.15471
Sterimol/B4: 6.54546	Sterimol/L: 19.4137

Surface and Volume Properties
Accessible surface: 555.883	Positive charged surface: 319.178	Negative charged surface: 236.705	Volume: 279.25
Hydrophobic surface: 508.071	Hydrophilic surface: 47.812

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.