MMsINC Database Search


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MMsINC code: MMs01354600

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(OCCCc1ccccc1)=O

InChI:

InChI=1/C20H23NO5/c1-24-17-11-16(12-18(13-17)25-2)20(23)21-14-19(22)26-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4671 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.07108	SlogP: 2.60957	Reactive groups: 1

Topological Properties
Globularity: 0.0178501	Sterimol/B1: 3.22079	Sterimol/B2: 3.61581	Sterimol/B3: 3.61956
Sterimol/B4: 6.75757	Sterimol/L: 23.0226

Surface and Volume Properties
Accessible surface: 681.895	Positive charged surface: 470.576	Negative charged surface: 211.32	Volume: 351
Hydrophobic surface: 569.415	Hydrophilic surface: 112.48

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.