MMsINC Database Search


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MMsINC code: MMs00508386

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CCn1c2c(cc(O)cc2)c(C(OCC)=O)c1C)c1ccccc1OC

InChI:

InChI=1/C21H23NO5/c1-4-26-21(24)20-14(2)22(17-10-9-15(23)13-16(17)20)11-12-27-19-8-6-5-7-18(19)25-3/h5-10,13,23H,4,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9603 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -4.12427	SlogP: 4.18602	Reactive groups: 0

Topological Properties
Globularity: 0.111146	Sterimol/B1: 2.16096	Sterimol/B2: 3.68481	Sterimol/B3: 5.342
Sterimol/B4: 9.59107	Sterimol/L: 17.1365

Surface and Volume Properties
Accessible surface: 673.502	Positive charged surface: 439.189	Negative charged surface: 228.56	Volume: 358
Hydrophobic surface: 548.521	Hydrophilic surface: 124.981

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.