MMsINC Database Search


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MMsINC code: MMs01469302

Type: Neutral
Formula: C₁₈H₂₄ClNO₄

SMILES:

Clc1ccc(OCC(OCC(=O)NCC2CCCCC2)=O)cc1C

InChI:

InChI=1/C18H24ClNO4/c1-13-9-15(7-8-16(13)19)23-12-18(22)24-11-17(21)20-10-14-5-3-2-4-6-14/h7-9,14H,2-6,10-12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5827 kcal/mol

Physical Properties
Molecular Weight: 353.846 g/mol	logS: -5.08513	SlogP: 3.26692	Reactive groups: 1

Topological Properties
Globularity: 0.0136406	Sterimol/B1: 2.49179	Sterimol/B2: 2.85347	Sterimol/B3: 3.3448
Sterimol/B4: 5.6507	Sterimol/L: 22.2017

Surface and Volume Properties
Accessible surface: 654.412	Positive charged surface: 421.902	Negative charged surface: 232.51	Volume: 336.625
Hydrophobic surface: 556.783	Hydrophilic surface: 97.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.