MMsINC Database Search


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MMsINC code: MMs01197228

Type: Neutral
Formula: C₂₁H₂₇NO₅

SMILES:

O(C(C(=O)c1c(C)c(n(CC)c1C)C(OCC)=O)C)c1ccccc1OC

InChI:

InChI=1/C21H27NO5/c1-7-22-14(4)18(13(3)19(22)21(24)26-8-2)20(23)15(5)27-17-12-10-9-11-16(17)25-6/h9-12,15H,7-8H2,1-6H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.193 kcal/mol

Physical Properties
Molecular Weight: 373.449 g/mol	logS: -3.91226	SlogP: 4.22674	Reactive groups: 0

Topological Properties
Globularity: 0.0789008	Sterimol/B1: 3.00926	Sterimol/B2: 3.81367	Sterimol/B3: 5.24588
Sterimol/B4: 6.58539	Sterimol/L: 18.5307

Surface and Volume Properties
Accessible surface: 666.592	Positive charged surface: 447.009	Negative charged surface: 219.583	Volume: 374.25
Hydrophobic surface: 535.025	Hydrophilic surface: 131.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.