MMsINC Database Search


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MMsINC code: MMs03457626

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

Clc1ccc(cc1)CC(=O)NCCC

InChI:

InChI=1/C11H14ClNO/c1-2-7-13-11(14)8-9-3-5-10(12)6-4-9/h3-6H,2,7-8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9191 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.85575	SlogP: 2.40867	Reactive groups: 0

Topological Properties
Globularity: 0.0725481	Sterimol/B1: 2.80198	Sterimol/B2: 3.61761	Sterimol/B3: 3.62427
Sterimol/B4: 4.10827	Sterimol/L: 15.7673

Surface and Volume Properties
Accessible surface: 449.501	Positive charged surface: 265.309	Negative charged surface: 184.193	Volume: 208
Hydrophobic surface: 384.393	Hydrophilic surface: 65.108

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.