MMsINC Database Search


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MMsINC code: MMs03413736

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1cc(ccc1)\C=C/C(=O)N(CC=C)CC=C

InChI:

InChI=1/C15H16ClNO/c1-3-10-17(11-4-2)15(18)9-8-13-6-5-7-14(16)12-13/h3-9,12H,1-2,10-11H2/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8982 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -3.65759	SlogP: 3.5538	Reactive groups: 0

Topological Properties
Globularity: 0.181553	Sterimol/B1: 2.11838	Sterimol/B2: 4.31018	Sterimol/B3: 4.49378
Sterimol/B4: 8.75583	Sterimol/L: 11.9985

Surface and Volume Properties
Accessible surface: 501.383	Positive charged surface: 261.264	Negative charged surface: 240.119	Volume: 264.375
Hydrophobic surface: 387.365	Hydrophilic surface: 114.018

Pharmacophoric Properties
Hydrogen bond donors: 0	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.