MMsINC Database Search


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MMsINC code: MMs02638401

Type: Neutral
Formula: C₁₇H₁₆Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1C(=O)CCc1oc(cc1)C1CC1C

InChI:

InChI=1/C17H16Cl2O2/c1-10-8-13(10)17-7-4-12(21-17)3-6-16(20)14-9-11(18)2-5-15(14)19/h2,4-5,7,9-10,13H,3,6,8H2,1H3/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9356 kcal/mol

Physical Properties
Molecular Weight: 323.219 g/mol	logS: -5.75134	SlogP: 5.52527	Reactive groups: 0

Topological Properties
Globularity: 0.0833952	Sterimol/B1: 2.20828	Sterimol/B2: 3.68188	Sterimol/B3: 5.60137
Sterimol/B4: 6.49874	Sterimol/L: 16.2604

Surface and Volume Properties
Accessible surface: 573.576	Positive charged surface: 295.214	Negative charged surface: 278.362	Volume: 297.625
Hydrophobic surface: 529.981	Hydrophilic surface: 43.595

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

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.