MMsINC Database Search


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MMsINC code: MMs01389144

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)\C=C(\Nc1ccc(O)cc1)/C(OCC)=O

InChI:

InChI=1/C18H16ClNO4/c1-2-24-18(23)16(20-14-7-9-15(21)10-8-14)11-17(22)12-3-5-13(19)6-4-12/h3-11,20-21H,2H2,1H3/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.387 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -4.95968	SlogP: 3.7874	Reactive groups: 1

Topological Properties
Globularity: 0.0795221	Sterimol/B1: 2.66237	Sterimol/B2: 3.13958	Sterimol/B3: 4.47321
Sterimol/B4: 8.11332	Sterimol/L: 16.7272

Surface and Volume Properties
Accessible surface: 591.878	Positive charged surface: 312.721	Negative charged surface: 279.158	Volume: 315.5
Hydrophobic surface: 450.536	Hydrophilic surface: 141.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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.