MMsINC Database Search


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MMsINC code: MMs00591076

Type: Neutral
Formula: C₁₇H₂₄ClNO₂

SMILES:

Clc1c(cc(OCC(=O)NC2CCCCC2C)cc1C)C

InChI:

InChI=1/C17H24ClNO2/c1-11-6-4-5-7-15(11)19-16(20)10-21-14-8-12(2)17(18)13(3)9-14/h8-9,11,15H,4-7,10H2,1-3H3,(H,19,20)/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5187 kcal/mol

Physical Properties
Molecular Weight: 309.837 g/mol	logS: -4.33597	SlogP: 4.03054	Reactive groups: 0

Topological Properties
Globularity: 0.0796113	Sterimol/B1: 2.457	Sterimol/B2: 4.42051	Sterimol/B3: 4.46466
Sterimol/B4: 6.61442	Sterimol/L: 16.3931

Surface and Volume Properties
Accessible surface: 579.671	Positive charged surface: 367.628	Negative charged surface: 212.044	Volume: 307
Hydrophobic surface: 519.264	Hydrophilic surface: 60.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.