MMsINC Database Search


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MMsINC code: MMs02219146

Type: Neutral
Formula: C₁₀H₁₁ClO

SMILES:

Clc1ccc(cc1)CCC(=O)C

InChI:

InChI=1/C10H11ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6119 kcal/mol

Physical Properties
Molecular Weight: 182.65 g/mol	logS: -2.37483	SlogP: 2.86157	Reactive groups: 1

Topological Properties
Globularity: 0.0869132	Sterimol/B1: 2.36156	Sterimol/B2: 3.6185	Sterimol/B3: 3.62025
Sterimol/B4: 3.91464	Sterimol/L: 13.6673

Surface and Volume Properties
Accessible surface: 395.414	Positive charged surface: 200.116	Negative charged surface: 195.298	Volume: 177.75
Hydrophobic surface: 358.974	Hydrophilic surface: 36.44

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.