MMsINC Database Search


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MMsINC code: MMs02864354

Type: Neutral
Formula: C₁₁H₁₄ClNO₂

SMILES:

Clc1cc(C(=O)NC(CC)C)c(O)cc1

InChI:

InChI=1/C11H14ClNO2/c1-3-7(2)13-11(15)9-6-8(12)4-5-10(9)14/h4-7,14H,3H2,1-2H3,(H,13,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1067 kcal/mol

Physical Properties
Molecular Weight: 227.691 g/mol	logS: -2.75954	SlogP: 2.5739	Reactive groups: 0

Topological Properties
Globularity: 0.12591	Sterimol/B1: 2.31504	Sterimol/B2: 3.84202	Sterimol/B3: 5.08667
Sterimol/B4: 5.42885	Sterimol/L: 12.3405

Surface and Volume Properties
Accessible surface: 444.984	Positive charged surface: 248.081	Negative charged surface: 196.903	Volume: 215.375
Hydrophobic surface: 335.363	Hydrophilic surface: 109.621

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