MMsINC Database Search


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MMsINC code: MMs03399671

Type: Neutral
Formula: C₁₂H₁₃Cl₃O₃

SMILES:

Clc1c(C(OCCCCC)=O)c(O)c(Cl)cc1Cl

InChI:

InChI=1/C12H13Cl3O3/c1-2-3-4-5-18-12(17)9-10(15)7(13)6-8(14)11(9)16/h6,16H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8068 kcal/mol

Physical Properties
Molecular Weight: 311.592 g/mol	logS: -5.16695	SlogP: 4.6994	Reactive groups: 0

Topological Properties
Globularity: 0.0468635	Sterimol/B1: 2.78312	Sterimol/B2: 4.09466	Sterimol/B3: 4.60007
Sterimol/B4: 4.90727	Sterimol/L: 15.9686

Surface and Volume Properties
Accessible surface: 524.542	Positive charged surface: 249.335	Negative charged surface: 275.208	Volume: 257.625
Hydrophobic surface: 431.305	Hydrophilic surface: 93.237

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

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Ions/Tautomers related molecules: no related molecules available.