MMsINC Database Search


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MMsINC code: MMs02992721

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

Clc1ccc(cc1)CNC(=O)CCC

InChI:

InChI=1/C11H14ClNO/c1-2-3-11(14)13-8-9-4-6-10(12)7-5-9/h4-7H,2-3,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.0401 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.98965	SlogP: 3.0227	Reactive groups: 0

Topological Properties
Globularity: 0.073915	Sterimol/B1: 2.78542	Sterimol/B2: 3.61744	Sterimol/B3: 3.62514
Sterimol/B4: 4.31167	Sterimol/L: 15.7691

Surface and Volume Properties
Accessible surface: 450.982	Positive charged surface: 257.578	Negative charged surface: 193.404	Volume: 209.25
Hydrophobic surface: 377.151	Hydrophilic surface: 73.831

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