MMsINC Database Search


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MMsINC code: MMs00707793

Type: Neutral
Formula: C₁₇H₁₈ClNO₆

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OC(=O)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C17H18ClNO6/c1-9-5-14(20)23-12-7-13(11(18)6-10(9)12)24-15(21)8-19-16(22)25-17(2,3)4/h5-7H,8H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9662 kcal/mol

Physical Properties
Molecular Weight: 367.785 g/mol	logS: -5.41287	SlogP: 3.0924	Reactive groups: 0

Topological Properties
Globularity: 0.0401306	Sterimol/B1: 2.81502	Sterimol/B2: 3.37267	Sterimol/B3: 4.01795
Sterimol/B4: 6.49732	Sterimol/L: 18.6524

Surface and Volume Properties
Accessible surface: 619.521	Positive charged surface: 344.486	Negative charged surface: 275.035	Volume: 320.25
Hydrophobic surface: 414.401	Hydrophilic surface: 205.12

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.