MMsINC Database Search


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MMsINC code: MMs02160799

Type: Neutral
Formula: C₁₈H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)c1ccccc1C(O)=C=CN(C)C

InChI:

InChI=1/C18H16ClNO2/c1-20(2)12-11-17(21)15-5-3-4-6-16(15)18(22)13-7-9-14(19)10-8-13/h3-10,12,21H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7943 kcal/mol

Physical Properties
Molecular Weight: 313.784 g/mol	logS: -3.89703	SlogP: 4.1441	Reactive groups: 0

Topological Properties
Globularity: 0.162033	Sterimol/B1: 3.46791	Sterimol/B2: 4.40385	Sterimol/B3: 6.09928
Sterimol/B4: 6.41457	Sterimol/L: 12.8934

Surface and Volume Properties
Accessible surface: 549.93	Positive charged surface: 318.715	Negative charged surface: 231.215	Volume: 304.875
Hydrophobic surface: 487.475	Hydrophilic surface: 62.455

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.