MMsINC Database Search


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MMsINC code: MMs02269941

Type: Neutral
Formula: C₁₄H₁₂Cl₂O₃

SMILES:

Clc1cc(Cc2cc(Cl)ccc2O)c(O)c(c1)CO

InChI:

InChI=1/C14H12Cl2O3/c15-11-1-2-13(18)8(4-11)3-9-5-12(16)6-10(7-17)14(9)19/h1-2,4-6,17-19H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3165 kcal/mol

Physical Properties
Molecular Weight: 299.153 g/mol	logS: -3.70351	SlogP: 3.75407	Reactive groups: 0

Topological Properties
Globularity: 0.145744	Sterimol/B1: 2.17883	Sterimol/B2: 4.6816	Sterimol/B3: 4.96395
Sterimol/B4: 6.62165	Sterimol/L: 12.6395

Surface and Volume Properties
Accessible surface: 488.619	Positive charged surface: 238.167	Negative charged surface: 250.452	Volume: 256.625
Hydrophobic surface: 375.849	Hydrophilic surface: 112.77

Pharmacophoric Properties
Hydrogen bond donors: 3	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.