MMsINC Database Search


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MMsINC code: MMs01447960

Type: Neutral
Formula: C₁₉H₂₆ClNO₃

SMILES:

Clc1ccc(cc1)C1(CCCC1)C(OCC(=O)NC(CCC)C)=O

InChI:

InChI=1/C19H26ClNO3/c1-3-6-14(2)21-17(22)13-24-18(23)19(11-4-5-12-19)15-7-9-16(20)10-8-15/h7-10,14H,3-6,11-13H2,1-2H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9225 kcal/mol

Physical Properties
Molecular Weight: 351.874 g/mol	logS: -5.43829	SlogP: 3.9998	Reactive groups: 0

Topological Properties
Globularity: 0.055054	Sterimol/B1: 3.15167	Sterimol/B2: 3.23547	Sterimol/B3: 3.87858
Sterimol/B4: 8.84465	Sterimol/L: 16.3694

Surface and Volume Properties
Accessible surface: 641.816	Positive charged surface: 394.389	Negative charged surface: 247.427	Volume: 347
Hydrophobic surface: 541.302	Hydrophilic surface: 100.514

Pharmacophoric Properties
Hydrogen bond donors: 1	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.