MMsINC Database Search


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MMsINC code: MMs01323299

Type: Neutral
Formula: C₁₇H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)N1C(CCCC1C)C)=O

InChI:

InChI=1/C17H22ClNO3/c1-12-4-3-5-13(2)19(12)16(20)11-22-17(21)10-14-6-8-15(18)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=217.304 kcal/mol

Physical Properties
Molecular Weight: 323.82 g/mol	logS: -4.03752	SlogP: 3.21517	Reactive groups: 1

Topological Properties
Globularity: 0.0761934	Sterimol/B1: 2.10396	Sterimol/B2: 3.49166	Sterimol/B3: 3.59529
Sterimol/B4: 6.82384	Sterimol/L: 17.2054

Surface and Volume Properties
Accessible surface: 575.321	Positive charged surface: 352.684	Negative charged surface: 222.637	Volume: 303.75
Hydrophobic surface: 485.758	Hydrophilic surface: 89.563

Pharmacophoric Properties
Hydrogen bond donors: 0	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.