MMsINC Database Search


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MMsINC code: MMs02631126

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C18H16ClNO3/c1-2-23-18(22)14-4-3-5-16(12-14)20-17(21)11-8-13-6-9-15(19)10-7-13/h3-12H,2H2,1H3,(H,20,21)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1811 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -5.30392	SlogP: 4.1686	Reactive groups: 0

Topological Properties
Globularity: 0.0124248	Sterimol/B1: 2.56132	Sterimol/B2: 2.66219	Sterimol/B3: 2.78918
Sterimol/B4: 6.9933	Sterimol/L: 20.6336

Surface and Volume Properties
Accessible surface: 613.189	Positive charged surface: 317.013	Negative charged surface: 296.176	Volume: 309.5
Hydrophobic surface: 503.668	Hydrophilic surface: 109.521

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.