MMsINC Database Search


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MMsINC code: MMs02565170

Type: Neutral
Formula: C₁₉H₁₆Cl₂O₃

SMILES:

Clc1cccc(Cl)c1COc1cc2OC(=O)C=C(c2cc1)CCC

InChI:

InChI=1/C19H16Cl2O3/c1-2-4-12-9-19(22)24-18-10-13(7-8-14(12)18)23-11-15-16(20)5-3-6-17(15)21/h3,5-10H,2,4,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4824 kcal/mol

Physical Properties
Molecular Weight: 363.24 g/mol	logS: -7.4187	SlogP: 5.9413	Reactive groups: 0

Topological Properties
Globularity: 0.0535427	Sterimol/B1: 2.10189	Sterimol/B2: 4.38971	Sterimol/B3: 4.87602
Sterimol/B4: 8.39364	Sterimol/L: 17.317

Surface and Volume Properties
Accessible surface: 595.501	Positive charged surface: 282.344	Negative charged surface: 313.157	Volume: 323.125
Hydrophobic surface: 496.525	Hydrophilic surface: 98.976

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.