MMsINC Database Search


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MMsINC code: MMs02898560

Type: Neutral
Formula: C₁₄H₂₁ClO₂

SMILES:

Clc1cc(OCCCC)ccc1OCCCC

InChI:

InChI=1/C14H21ClO2/c1-3-5-9-16-12-7-8-14(13(15)11-12)17-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9402 kcal/mol

Physical Properties
Molecular Weight: 256.773 g/mol	logS: -4.30833	SlogP: 4.6978	Reactive groups: 0

Topological Properties
Globularity: 0.0133408	Sterimol/B1: 2.37477	Sterimol/B2: 2.37738	Sterimol/B3: 3.7577
Sterimol/B4: 5.24683	Sterimol/L: 19.4506

Surface and Volume Properties
Accessible surface: 546.622	Positive charged surface: 363.141	Negative charged surface: 183.481	Volume: 264.625
Hydrophobic surface: 492.35	Hydrophilic surface: 54.272

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.