MMsINC Database Search


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MMsINC code: MMs00734535

Type: Neutral
Formula: C₁₀H₁₂ClNO₂

SMILES:

Clc1cc(ccc1C(=O)NCCO)C

InChI:

InChI=1/C10H12ClNO2/c1-7-2-3-8(9(11)6-7)10(14)12-4-5-13/h2-3,6,13H,4-5H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6844 kcal/mol

Physical Properties
Molecular Weight: 213.664 g/mol	logS: -2.53668	SlogP: 1.37052	Reactive groups: 0

Topological Properties
Globularity: 0.0231005	Sterimol/B1: 2.57168	Sterimol/B2: 2.74153	Sterimol/B3: 2.96244
Sterimol/B4: 6.04231	Sterimol/L: 13.4078

Surface and Volume Properties
Accessible surface: 420.313	Positive charged surface: 251.493	Negative charged surface: 168.821	Volume: 197
Hydrophobic surface: 338.341	Hydrophilic surface: 81.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.