MMsINC Database Search


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MMsINC code: MMs01574377

Type: Neutral
Formula: C₁₇H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)C1(CC1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C17H20ClNO3/c18-13-7-5-12(6-8-13)17(9-10-17)16(21)22-11-15(20)19-14-3-1-2-4-14/h5-8,14H,1-4,9-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.043 kcal/mol

Physical Properties
Molecular Weight: 321.804 g/mol	logS: -3.99236	SlogP: 2.9736	Reactive groups: 0

Topological Properties
Globularity: 0.044574	Sterimol/B1: 2.92838	Sterimol/B2: 3.85472	Sterimol/B3: 5.55809
Sterimol/B4: 5.67639	Sterimol/L: 15.6965

Surface and Volume Properties
Accessible surface: 579.006	Positive charged surface: 335.729	Negative charged surface: 243.277	Volume: 305.375
Hydrophobic surface: 473.657	Hydrophilic surface: 105.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.