MMsINC Database Search


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MMsINC code: MMs01422052

Type: Neutral
Formula: C₁₈H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)COc2ccc(cc2)C=O)c(cc1)C

InChI:

InChI=1/C18H16ClNO5/c1-12-2-5-14(19)8-16(12)20-17(22)10-25-18(23)11-24-15-6-3-13(9-21)4-7-15/h2-9H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6331 kcal/mol

Physical Properties
Molecular Weight: 361.781 g/mol	logS: -4.74073	SlogP: 3.02162	Reactive groups: 1

Topological Properties
Globularity: 0.00863869	Sterimol/B1: 2.07347	Sterimol/B2: 2.22373	Sterimol/B3: 3.33468
Sterimol/B4: 7.89072	Sterimol/L: 20.6038

Surface and Volume Properties
Accessible surface: 633.851	Positive charged surface: 343.634	Negative charged surface: 290.217	Volume: 320.75
Hydrophobic surface: 483.898	Hydrophilic surface: 149.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.