MMsINC Database Search


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MMsINC code: MMs00620455

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1ccccc1OCC(=O)NCC

InChI:

InChI=1/C10H12ClNO2/c1-2-12-10(13)7-14-9-6-4-3-5-8(9)11/h3-6H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4503 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.66933	SlogP: 1.8549	Reactive groups: 0

Topological Properties
Globularity: 0.0138178	Sterimol/B1: 2.37628	Sterimol/B2: 2.37651	Sterimol/B3: 3.4927
Sterimol/B4: 5.53833	Sterimol/L: 14.7635

Surface and Volume Properties
Accessible surface: 436.394	Positive charged surface: 252.164	Negative charged surface: 184.23	Volume: 198.375
Hydrophobic surface: 358.196	Hydrophilic surface: 78.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.