MMsINC Database Search


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MMsINC code: MMs00445342

Type: Neutral
Formula: C₁₀H₁₄ClNO

SMILES:

Clc1ccccc1OCCCNC

InChI:

InChI=1/C10H14ClNO/c1-12-7-4-8-13-10-6-3-2-5-9(10)11/h2-3,5-6,12H,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9443 kcal/mol

Physical Properties
Molecular Weight: 199.681 g/mol	logS: -2.13826	SlogP: 2.3283	Reactive groups: 0

Topological Properties
Globularity: 0.0203505	Sterimol/B1: 2.39776	Sterimol/B2: 2.42736	Sterimol/B3: 3.6721
Sterimol/B4: 5.39519	Sterimol/L: 14.6909

Surface and Volume Properties
Accessible surface: 434.975	Positive charged surface: 282.8	Negative charged surface: 152.175	Volume: 199
Hydrophobic surface: 406.166	Hydrophilic surface: 28.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00445343
ASINEX-ZINC06681871