MMsINC Database Search


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MMsINC code: MMs00315009

Type: Neutral
Formula: C₁₇H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)CC1CC(=O)N(C1=O)C1CCCCC1

InChI:

InChI=1/C17H20ClNO2/c18-14-8-6-12(7-9-14)10-13-11-16(20)19(17(13)21)15-4-2-1-3-5-15/h6-9,13,15H,1-5,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5719 kcal/mol

Physical Properties
Molecular Weight: 305.805 g/mol	logS: -3.86647	SlogP: 3.59027	Reactive groups: 0

Topological Properties
Globularity: 0.0892334	Sterimol/B1: 2.83852	Sterimol/B2: 3.95802	Sterimol/B3: 4.44481
Sterimol/B4: 6.06797	Sterimol/L: 15.4099

Surface and Volume Properties
Accessible surface: 526.041	Positive charged surface: 314.837	Negative charged surface: 211.205	Volume: 291.5
Hydrophobic surface: 480.759	Hydrophilic surface: 45.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.