MMsINC Database Search


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MMsINC code: MMs00533268

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C(\C#N)/C(OCCCC)=O

InChI:

InChI=1/C18H16ClNO3/c1-2-3-10-22-18(21)14(12-20)11-16-8-9-17(23-16)13-4-6-15(19)7-5-13/h4-9,11H,2-3,10H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8858 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -6.58463	SlogP: 4.85028	Reactive groups: 0

Topological Properties
Globularity: 0.00646237	Sterimol/B1: 2.37501	Sterimol/B2: 2.37653	Sterimol/B3: 4.02251
Sterimol/B4: 7.03333	Sterimol/L: 19.6709

Surface and Volume Properties
Accessible surface: 603.949	Positive charged surface: 323.99	Negative charged surface: 279.959	Volume: 312.625
Hydrophobic surface: 490.272	Hydrophilic surface: 113.677

Pharmacophoric Properties
Hydrogen bond donors: 0	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.