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MMsINC code: MMs02851977

Type: Neutral
Formula: C₁₁H₁₄ClNO

SMILES:

Clc1ccc(cc1)C(=O)C(NCC)C

InChI:

InChI=1/C11H14ClNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3301 kcal/mol

Physical Properties
Molecular Weight: 211.692 g/mol	logS: -2.84544	SlogP: 2.5207	Reactive groups: 0

Topological Properties
Globularity: 0.0783911	Sterimol/B1: 2.4417	Sterimol/B2: 3.48156	Sterimol/B3: 4.17198
Sterimol/B4: 4.41556	Sterimol/L: 14.6778

Surface and Volume Properties
Accessible surface: 430.362	Positive charged surface: 229.143	Negative charged surface: 201.219	Volume: 208.75
Hydrophobic surface: 340.511	Hydrophilic surface: 89.851

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

MMs02851978
PUBCHEM-ZINC02015697