MMsINC Database Search


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MMsINC code: MMs01366607

Type: Neutral
Formula: C₁₈H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC1CCCCCCC1)=O

InChI:

InChI=1/C18H24ClNO3/c19-15-10-8-14(9-11-15)12-18(22)23-13-17(21)20-16-6-4-2-1-3-5-7-16/h8-11,16H,1-7,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.051 kcal/mol

Physical Properties
Molecular Weight: 337.847 g/mol	logS: -5.23652	SlogP: 3.65477	Reactive groups: 1

Topological Properties
Globularity: 0.0461826	Sterimol/B1: 2.62557	Sterimol/B2: 3.18044	Sterimol/B3: 3.97068
Sterimol/B4: 5.43924	Sterimol/L: 19.7448

Surface and Volume Properties
Accessible surface: 613.574	Positive charged surface: 382.954	Negative charged surface: 230.62	Volume: 324.625
Hydrophobic surface: 535.032	Hydrophilic surface: 78.542

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.