MMsINC Database Search


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MMsINC code: MMs01663003

Type: Neutral
Formula: C₁₉H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)CC(OC(C(=O)NCCC=1CCCCC=1)C)=O

InChI:

InChI=1/C19H24ClNO3/c1-14(19(23)21-12-11-15-5-3-2-4-6-15)24-18(22)13-16-7-9-17(20)10-8-16/h5,7-10,14H,2-4,6,11-13H2,1H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1489 kcal/mol

Physical Properties
Molecular Weight: 349.858 g/mol	logS: -5.0295	SlogP: 3.82087	Reactive groups: 1

Topological Properties
Globularity: 0.030208	Sterimol/B1: 2.02391	Sterimol/B2: 3.26	Sterimol/B3: 3.9533
Sterimol/B4: 6.83356	Sterimol/L: 21.6454

Surface and Volume Properties
Accessible surface: 658.406	Positive charged surface: 410.159	Negative charged surface: 248.247	Volume: 341.375
Hydrophobic surface: 554.609	Hydrophilic surface: 103.797

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.