MMsINC Database Search


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MMsINC code: MMs02845740

Type: Neutral
Formula: C₁₄H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCC(OCC(C)C)=O

InChI:

InChI=1/C14H18Cl2O3/c1-10(2)9-19-14(17)4-3-7-18-13-6-5-11(15)8-12(13)16/h5-6,8,10H,3-4,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8674 kcal/mol

Physical Properties
Molecular Weight: 305.201 g/mol	logS: -4.12645	SlogP: 4.3516	Reactive groups: 1

Topological Properties
Globularity: 0.0187316	Sterimol/B1: 2.43524	Sterimol/B2: 2.64143	Sterimol/B3: 3.57528
Sterimol/B4: 6.33096	Sterimol/L: 19.565

Surface and Volume Properties
Accessible surface: 574.616	Positive charged surface: 318.99	Negative charged surface: 255.626	Volume: 279.5
Hydrophobic surface: 496.97	Hydrophilic surface: 77.646

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.