MMsINC Database Search


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MMsINC code: MMs02976774

Type: Neutral
Formula: C₁₇H₁₆ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)CC(Nc1cc(OC)ccc1)=C

InChI:

InChI=1/C17H16ClNO2/c1-12(19-15-4-3-5-16(11-15)21-2)10-17(20)13-6-8-14(18)9-7-13/h3-9,11,19H,1,10H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8442 kcal/mol

Physical Properties
Molecular Weight: 301.773 g/mol	logS: -4.50896	SlogP: 4.5472	Reactive groups: 1

Topological Properties
Globularity: 0.114695	Sterimol/B1: 2.96053	Sterimol/B2: 3.39603	Sterimol/B3: 4.90728
Sterimol/B4: 7.54483	Sterimol/L: 16.4336

Surface and Volume Properties
Accessible surface: 556.524	Positive charged surface: 304.612	Negative charged surface: 251.912	Volume: 286.5
Hydrophobic surface: 471.39	Hydrophilic surface: 85.134

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.