MMsINC Database Search


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MMsINC code: MMs02312339

Type: Neutral
Formula: C₁₅H₁₄Cl₂O₃

SMILES:

Clc1ccc(OCC(O)COc2ccc(Cl)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0319 kcal/mol

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

Topological Properties
Globularity: 0.0159689	Sterimol/B1: 2.14344	Sterimol/B2: 2.59786	Sterimol/B3: 3.54312
Sterimol/B4: 5.31373	Sterimol/L: 19.2876

Surface and Volume Properties
Accessible surface: 559.488	Positive charged surface: 259.251	Negative charged surface: 300.236	Volume: 276.125
Hydrophobic surface: 502.475	Hydrophilic surface: 57.013

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.