MMsINC Database Search


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MMsINC code: MMs02223692

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1ccccc1OCC(O)COc1ccccc1Cl

InChI:

InChI=1/C15H14Cl2O3/c16-12-5-1-3-7-14(12)19-9-11(18)10-20-15-8-4-2-6-13(15)17/h1-8,11,18H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4273 kcal/mol

Physical Properties
Molecular Weight: 313.18 g/mol	logS: -4.54602	SlogP: 3.8121	Reactive groups: 0

Topological Properties
Globularity: 0.0165219	Sterimol/B1: 2.39972	Sterimol/B2: 2.56089	Sterimol/B3: 3.3268
Sterimol/B4: 6.5327	Sterimol/L: 17.0087

Surface and Volume Properties
Accessible surface: 553.745	Positive charged surface: 263.385	Negative charged surface: 290.36	Volume: 277.25
Hydrophobic surface: 506.207	Hydrophilic surface: 47.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.