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MMsINC code: MMs02321598

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(C(=O)NCC(C)C)c(O)cc1

InChI:

InChI=1/C11H14ClNO2/c1-7(2)6-13-11(15)9-5-8(12)3-4-10(9)14/h3-5,7,14H,6H2,1-2H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4128 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.6341	SlogP: 2.4314	Reactive groups: 0

Topological Properties
Globularity: 0.0392815	Sterimol/B1: 2.34914	Sterimol/B2: 3.64545	Sterimol/B3: 3.82855
Sterimol/B4: 5.82861	Sterimol/L: 13.4236

Surface and Volume Properties
Accessible surface: 442.83	Positive charged surface: 250.081	Negative charged surface: 192.749	Volume: 214.625
Hydrophobic surface: 325.034	Hydrophilic surface: 117.796

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.