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CHEMBRIDGE-ZINC02864806

MMsINC code: MMs00729069

Type: Tautomer
Formula: C₈H₁₄ClN

SMILES:

Cl\C(=C\CN1CCCC1)\C

InChI:

InChI=1/C8H14ClN/c1-8(9)4-7-10-5-2-3-6-10/h4H,2-3,5-7H2,1H3/b8-4-


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8535 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 159.66 g/mol	logS: -1.38482	SlogP: 2.3337	Reactive groups: 0

Topological Properties
Globularity: 0.107036	Sterimol/B1: 2.79731	Sterimol/B2: 2.98155	Sterimol/B3: 4.12552
Sterimol/B4: 4.32722	Sterimol/L: 11.3827

Surface and Volume Properties
Accessible surface: 367.123	Positive charged surface: 253.875	Negative charged surface: 113.248	Volume: 167.5
Hydrophobic surface: 350.348	Hydrophilic surface: 16.775

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00729068
CHEMBRIDGE-ZINC02864806