MMsINC Database Search


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MMsINC code: MMs01455006

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C)c1cc(NC(=O)COc2ccc(OCC)cc2)ccc1OC

InChI:

InChI=1/C18H21NO5/c1-4-23-14-6-8-15(9-7-14)24-12-18(20)19-13-5-10-16(21-2)17(11-13)22-3/h5-11H,4,12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.37 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.91004	SlogP: 3.12	Reactive groups: 0

Topological Properties
Globularity: 0.0121578	Sterimol/B1: 2.59501	Sterimol/B2: 2.96929	Sterimol/B3: 4.74155
Sterimol/B4: 5.13913	Sterimol/L: 20.9692

Surface and Volume Properties
Accessible surface: 635.458	Positive charged surface: 462.09	Negative charged surface: 173.368	Volume: 320.625
Hydrophobic surface: 532.862	Hydrophilic surface: 102.596

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.