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ACROSORGANICS-ZINC00155174

MMsINC code: MMs00005076

Type: Tautomer
Formula: C₁₁H₁₂ClN

SMILES:

Clc1ccc(cc1)C=1CCNCC=1

InChI:

InChI=1/C11H12ClN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2126 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 193.677 g/mol	logS: -2.40584	SlogP: 2.7167	Reactive groups: 0

Topological Properties
Globularity: 0.113173	Sterimol/B1: 2.27722	Sterimol/B2: 2.4358	Sterimol/B3: 3.90608
Sterimol/B4: 4.53787	Sterimol/L: 13.0677

Surface and Volume Properties
Accessible surface: 397.349	Positive charged surface: 243.831	Negative charged surface: 153.518	Volume: 192.25
Hydrophobic surface: 345.36	Hydrophilic surface: 51.989

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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Parent related molecule:

MMs00005075
ACROSORGANICS-ZINC00155174