MMsINC Database Search


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MMsINC code: MMs02868457

Type: Neutral
Formula: C₁₄H₂₀ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(CC(C)C)C)cc1

InChI:

InChI=1/C14H20ClNO2/c1-10(2)8-11(3)16-14(17)9-18-13-6-4-12(15)5-7-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.333 kcal/mol

Physical Properties
Molecular Weight: 269.772 g/mol	logS: -4.22875	SlogP: 3.2696	Reactive groups: 0

Topological Properties
Globularity: 0.0799721	Sterimol/B1: 2.42268	Sterimol/B2: 3.09079	Sterimol/B3: 4.03893
Sterimol/B4: 6.6692	Sterimol/L: 16.8294

Surface and Volume Properties
Accessible surface: 536.269	Positive charged surface: 308.449	Negative charged surface: 227.82	Volume: 267.375
Hydrophobic surface: 430.984	Hydrophilic surface: 105.285

Pharmacophoric Properties
Hydrogen bond donors: 1	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.