MMsINC Database Search


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MMsINC code: MMs03276525

Type: Neutral
Formula: C₁₅H₂₂ClNO

SMILES:

Clc1cc(ccc1)CCNC(=O)CCCCCC

InChI:

InChI=1/C15H22ClNO/c1-2-3-4-5-9-15(18)17-11-10-13-7-6-8-14(16)12-13/h6-8,12H,2-5,9-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1048 kcal/mol

Physical Properties
Molecular Weight: 267.8 g/mol	logS: -4.59678	SlogP: 3.96907	Reactive groups: 0

Topological Properties
Globularity: 0.0362802	Sterimol/B1: 2.3537	Sterimol/B2: 3.91338	Sterimol/B3: 4.14535
Sterimol/B4: 4.61344	Sterimol/L: 19.6257

Surface and Volume Properties
Accessible surface: 568.79	Positive charged surface: 366.578	Negative charged surface: 202.212	Volume: 280.5
Hydrophobic surface: 497.432	Hydrophilic surface: 71.358

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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Ions/Tautomers related molecules: no related molecules available.