MMsINC Database Search


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MMsINC code: MMs01412190

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccc(cc1)CCNC(=O)COC(=O)COc1ccccc1

InChI:

InChI=1/C18H18ClNO4/c19-15-8-6-14(7-9-15)10-11-20-17(21)12-24-18(22)13-23-16-4-2-1-3-5-16/h1-9H,10-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.703 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.57966	SlogP: 2.62087	Reactive groups: 1

Topological Properties
Globularity: 0.0206538	Sterimol/B1: 3.31343	Sterimol/B2: 3.61763	Sterimol/B3: 3.61961
Sterimol/B4: 4.8616	Sterimol/L: 22.8761

Surface and Volume Properties
Accessible surface: 651.919	Positive charged surface: 356.848	Negative charged surface: 295.07	Volume: 323.5
Hydrophobic surface: 544.709	Hydrophilic surface: 107.21

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.