MMsINC Database Search


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MMsINC code: MMs01462811

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)COC(=O)COc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C17H16ClNO5/c1-22-14-5-7-15(8-6-14)23-11-17(21)24-10-16(20)19-13-4-2-3-12(18)9-13/h2-9H,10-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1968 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.62453	SlogP: 2.9093	Reactive groups: 1

Topological Properties
Globularity: 0.00977162	Sterimol/B1: 2.55914	Sterimol/B2: 2.9475	Sterimol/B3: 3.27432
Sterimol/B4: 6.35564	Sterimol/L: 21.7806

Surface and Volume Properties
Accessible surface: 631.664	Positive charged surface: 365.835	Negative charged surface: 265.829	Volume: 311.375
Hydrophobic surface: 519.484	Hydrophilic surface: 112.18

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.