MMsINC Database Search


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MMsINC code: MMs02686019

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)N(CC=C)CC=C

InChI:

InChI=1/C15H16ClNO/c1-3-11-17(12-4-2)15(18)10-9-13-7-5-6-8-14(13)16/h3-10H,1-2,11-12H2/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4757 kcal/mol

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

Topological Properties
Globularity: 0.0593664	Sterimol/B1: 2.2175	Sterimol/B2: 2.52119	Sterimol/B3: 3.87215
Sterimol/B4: 8.41758	Sterimol/L: 14.4996

Surface and Volume Properties
Accessible surface: 506.32	Positive charged surface: 250.825	Negative charged surface: 255.495	Volume: 265.5
Hydrophobic surface: 374.851	Hydrophilic surface: 131.469

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.