MMsINC Database Search


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MMsINC code: MMs00806948

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(ccc1OCC)C(=O)Nc1cc2OCCOc2cc1

InChI:

InChI=1/C17H16ClNO4/c1-2-21-14-5-3-11(9-13(14)18)17(20)19-12-4-6-15-16(10-12)23-8-7-22-15/h3-6,9-10H,2,7-8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3648 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.71635	SlogP: 3.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0140147	Sterimol/B1: 2.80804	Sterimol/B2: 2.85164	Sterimol/B3: 3.767
Sterimol/B4: 5.36079	Sterimol/L: 19.2925

Surface and Volume Properties
Accessible surface: 579.757	Positive charged surface: 356.764	Negative charged surface: 222.993	Volume: 296.875
Hydrophobic surface: 495.259	Hydrophilic surface: 84.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.