MMsINC Database Search


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MMsINC code: MMs03457366

Type: Neutral
Formula: C₁₇H₁₄Cl₂O₄

SMILES:

Clc1cc(Cl)ccc1OCC(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C17H14Cl2O4/c1-2-15(20)11-3-6-13(7-4-11)23-17(21)10-22-16-8-5-12(18)9-14(16)19/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4555 kcal/mol

Physical Properties
Molecular Weight: 353.201 g/mol	logS: -5.55838	SlogP: 4.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0302382	Sterimol/B1: 2.8057	Sterimol/B2: 3.98687	Sterimol/B3: 4.00707
Sterimol/B4: 4.46901	Sterimol/L: 20.9051

Surface and Volume Properties
Accessible surface: 603.641	Positive charged surface: 284.893	Negative charged surface: 318.748	Volume: 307.125
Hydrophobic surface: 510.286	Hydrophilic surface: 93.355

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.