MMsINC Database Search


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MMsINC code: MMs02251354

Type: Neutral
Formula: C₁₁H₁₁ClO₂

SMILES:

Clc1ccccc1C(OC=O)CC=C

InChI:

InChI=1/C11H11ClO2/c1-2-5-11(14-8-13)9-6-3-4-7-10(9)12/h2-4,6-8,11H,1,5H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0554 kcal/mol

Physical Properties
Molecular Weight: 210.66 g/mol	logS: -3.08878	SlogP: 3.2257	Reactive groups: 0

Topological Properties
Globularity: 0.193654	Sterimol/B1: 2.51765	Sterimol/B2: 3.37116	Sterimol/B3: 4.94707
Sterimol/B4: 5.90987	Sterimol/L: 12.3912

Surface and Volume Properties
Accessible surface: 415.786	Positive charged surface: 200.895	Negative charged surface: 214.891	Volume: 200.875
Hydrophobic surface: 301.509	Hydrophilic surface: 114.277

Pharmacophoric Properties
Hydrogen bond donors: 0	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.