MMsINC Database Search


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MMsINC code: MMs01421267

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2ccc(OCC)cc2)c(cc1)C

InChI:

InChI=1/C18H18ClNO4/c1-3-23-15-8-5-13(6-9-15)18(22)24-11-17(21)20-16-10-14(19)7-4-12(16)2/h4-10H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0409 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -5.03539	SlogP: 3.84262	Reactive groups: 0

Topological Properties
Globularity: 0.0129836	Sterimol/B1: 2.6765	Sterimol/B2: 3.45835	Sterimol/B3: 4.56984
Sterimol/B4: 6.50228	Sterimol/L: 19.2587

Surface and Volume Properties
Accessible surface: 624.857	Positive charged surface: 352.338	Negative charged surface: 272.519	Volume: 319.75
Hydrophobic surface: 518.523	Hydrophilic surface: 106.334

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.