MMsINC Database Search


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MMsINC code: MMs01904694

Type: Neutral
Formula: C₁₈H₁₅ClO₂

SMILES:

Clc1ccccc1\C=C\1/CCC\C(=C\c2occc2)\C/1=O

InChI:

InChI=1/C18H15ClO2/c19-17-9-2-1-5-13(17)11-14-6-3-7-15(18(14)20)12-16-8-4-10-21-16/h1-2,4-5,8-12H,3,6-7H2/b14-11+,15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8823 kcal/mol

Physical Properties
Molecular Weight: 298.769 g/mol	logS: -5.40227	SlogP: 5.153	Reactive groups: 1

Topological Properties
Globularity: 0.0388085	Sterimol/B1: 2.11731	Sterimol/B2: 2.62413	Sterimol/B3: 4.52675
Sterimol/B4: 5.76805	Sterimol/L: 16.9283

Surface and Volume Properties
Accessible surface: 525.369	Positive charged surface: 260.499	Negative charged surface: 264.869	Volume: 282.375
Hydrophobic surface: 489.685	Hydrophilic surface: 35.684

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.