MMsINC Database Search


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MMsINC code: MMs03298483

Type: Neutral
Formula: C₁₇H₁₆ClNO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H16ClNO/c1-13(15-7-3-2-4-8-15)19-17(20)11-10-14-6-5-9-16(18)12-14/h2-13H,1H3,(H,19,20)/b11-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1871 kcal/mol

Physical Properties
Molecular Weight: 285.774 g/mol	logS: -4.86623	SlogP: 4.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0432955	Sterimol/B1: 2.19798	Sterimol/B2: 2.28582	Sterimol/B3: 4.87103
Sterimol/B4: 7.26471	Sterimol/L: 16.4314

Surface and Volume Properties
Accessible surface: 554.172	Positive charged surface: 262.727	Negative charged surface: 291.445	Volume: 282.625
Hydrophobic surface: 494.591	Hydrophilic surface: 59.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.