MMsINC Database Search


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MMsINC code: MMs01505643

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H16ClNO/c1-13-2-4-15(5-3-13)12-19-17(20)11-8-14-6-9-16(18)10-7-14/h2-11H,12H2,1H3,(H,19,20)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2507 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -5.01294	SlogP: 4.24442	Reactive groups: 0

Topological Properties
Globularity: 0.0352739	Sterimol/B1: 3.04303	Sterimol/B2: 3.61695	Sterimol/B3: 3.61846
Sterimol/B4: 5.87154	Sterimol/L: 18.8326

Surface and Volume Properties
Accessible surface: 565.457	Positive charged surface: 280.631	Negative charged surface: 284.826	Volume: 282.125
Hydrophobic surface: 507.864	Hydrophilic surface: 57.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.