MMsINC Database Search


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MMsINC code: MMs01632544

Type: Neutral
Formula: C₁₇H₁₈ClNO₅

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1cc(OC)cc(OC)c1

InChI:

InChI=1/C17H18ClNO5/c1-21-12-7-11(8-13(9-12)22-2)19-17(20)10-5-14(18)16(24-4)15(6-10)23-3/h5-9H,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.436 kcal/mol

Physical Properties
Molecular Weight: 351.786 g/mol	logS: -4.29068	SlogP: 3.6267	Reactive groups: 0

Topological Properties
Globularity: 0.023888	Sterimol/B1: 2.56528	Sterimol/B2: 2.93522	Sterimol/B3: 3.64492
Sterimol/B4: 7.63284	Sterimol/L: 17.5414

Surface and Volume Properties
Accessible surface: 603.912	Positive charged surface: 433.617	Negative charged surface: 170.295	Volume: 316.75
Hydrophobic surface: 532.605	Hydrophilic surface: 71.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.