MMsINC Database Search


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MMsINC code: MMs02251355

Type: Neutral
Formula: C₁₁H₁₃ClO₂

SMILES:

Clc1ccccc1C(OC=O)CCC

InChI:

InChI=1/C11H13ClO2/c1-2-5-11(14-8-13)9-6-3-4-7-10(9)12/h3-4,6-8,11H,2,5H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3187 kcal/mol

Physical Properties
Molecular Weight: 212.676 g/mol	logS: -3.44138	SlogP: 3.4497	Reactive groups: 0

Topological Properties
Globularity: 0.148672	Sterimol/B1: 2.52228	Sterimol/B2: 2.54787	Sterimol/B3: 4.93652
Sterimol/B4: 6.59004	Sterimol/L: 12.393

Surface and Volume Properties
Accessible surface: 416.761	Positive charged surface: 223.336	Negative charged surface: 193.425	Volume: 205.625
Hydrophobic surface: 325.815	Hydrophilic surface: 90.946

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.