MMsINC Database Search


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MMsINC code: MMs02104237

Type: Neutral
Formula: C₁₈H₁₆Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1C(CC(=O)c1cc(ccc1)C)C(OC)=O

InChI:

InChI=1/C18H16Cl2O3/c1-11-4-3-5-12(8-11)17(21)10-15(18(22)23-2)14-7-6-13(19)9-16(14)20/h3-9,15H,10H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4076 kcal/mol

Physical Properties
Molecular Weight: 351.229 g/mol	logS: -5.62631	SlogP: 4.83142	Reactive groups: 0

Topological Properties
Globularity: 0.0848041	Sterimol/B1: 4.0263	Sterimol/B2: 4.64335	Sterimol/B3: 5.20831
Sterimol/B4: 5.50926	Sterimol/L: 16.7552

Surface and Volume Properties
Accessible surface: 591.306	Positive charged surface: 292.616	Negative charged surface: 298.69	Volume: 316
Hydrophobic surface: 549.165	Hydrophilic surface: 42.141

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.