MMsINC Database Search


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MMsINC code: MMs00635123

Type: Neutral
Formula: C₁₅H₁₂Cl₂O₃

SMILES:

Clc1cc(ccc1Cl)COC(=O)c1cccc(C)c1O

InChI:

InChI=1/C15H12Cl2O3/c1-9-3-2-4-11(14(9)18)15(19)20-8-10-5-6-12(16)13(17)7-10/h2-7,18H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4627 kcal/mol

Physical Properties
Molecular Weight: 311.164 g/mol	logS: -4.80161	SlogP: 4.63082	Reactive groups: 0

Topological Properties
Globularity: 0.0618294	Sterimol/B1: 3.62193	Sterimol/B2: 3.64519	Sterimol/B3: 4.76228
Sterimol/B4: 5.00479	Sterimol/L: 16.7127

Surface and Volume Properties
Accessible surface: 532.208	Positive charged surface: 252.268	Negative charged surface: 279.94	Volume: 269.5
Hydrophobic surface: 460.578	Hydrophilic surface: 71.63

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.