MMsINC Database Search


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MMsINC code: MMs01679662

Type: Ionized
Formula: C₁₇H₁₅ClNO₅-

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C17H16ClNO5/c1-3-24-15-9-13(11(17(21)22)8-14(15)23-2)19-16(20)10-6-4-5-7-12(10)18/h4-9H,3H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2085 kcal/mol

Physical Properties
Molecular Weight: 348.762 g/mol	logS: -4.74698	SlogP: 2.3631	Reactive groups: 0

Topological Properties
Globularity: 0.04021	Sterimol/B1: 2.54004	Sterimol/B2: 2.99546	Sterimol/B3: 4.43267
Sterimol/B4: 9.48626	Sterimol/L: 16.1079

Surface and Volume Properties
Accessible surface: 589.297	Positive charged surface: 335.722	Negative charged surface: 253.575	Volume: 308.875
Hydrophobic surface: 454.82	Hydrophilic surface: 134.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01679661
ENAMINE-ZINC06588613