MMsINC Database Search


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MMsINC code: MMs02989084

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1ccccc1\C=C\C(=O)NCC(CCCC)CC

InChI:

InChI=1/C17H24ClNO/c1-3-5-8-14(4-2)13-19-17(20)12-11-15-9-6-7-10-16(15)18/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H,19,20)/b12-11+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5138 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -5.56275	SlogP: 4.6858	Reactive groups: 0

Topological Properties
Globularity: 0.03767	Sterimol/B1: 2.33491	Sterimol/B2: 2.54941	Sterimol/B3: 4.40296
Sterimol/B4: 8.29122	Sterimol/L: 18.2726

Surface and Volume Properties
Accessible surface: 602.361	Positive charged surface: 356.985	Negative charged surface: 245.376	Volume: 307.375
Hydrophobic surface: 510.837	Hydrophilic surface: 91.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.