MMsINC Database Search


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MMsINC code: MMs00698543

Type: Neutral
Formula: C₂₁H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1COc1ccc2c(OC(=O)C3=C2CCCC3)c1C

InChI:

InChI=1/C21H18Cl2O3/c1-12-19(25-11-13-6-7-14(22)10-18(13)23)9-8-16-15-4-2-3-5-17(15)21(24)26-20(12)16/h6-10H,2-5,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9984 kcal/mol

Physical Properties
Molecular Weight: 389.278 g/mol	logS: -7.49408	SlogP: 6.39382	Reactive groups: 0

Topological Properties
Globularity: 0.0123007	Sterimol/B1: 2.21892	Sterimol/B2: 2.92275	Sterimol/B3: 2.98588
Sterimol/B4: 7.95173	Sterimol/L: 19.5641

Surface and Volume Properties
Accessible surface: 612.911	Positive charged surface: 313.192	Negative charged surface: 299.719	Volume: 348.25
Hydrophobic surface: 556.266	Hydrophilic surface: 56.645

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.