MMsINC Database Search


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MMsINC code: MMs01215496

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O1c2cc(OC(C(=O)c3c(C)c(n(CC)c3C)C(OCC)=O)C)ccc2OC1

InChI:

InChI=1/C21H25NO6/c1-6-22-13(4)18(12(3)19(22)21(24)25-7-2)20(23)14(5)28-15-8-9-16-17(10-15)27-11-26-16/h8-10,14H,6-7,11H2,1-5H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1049 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -3.81698	SlogP: 3.94684	Reactive groups: 0

Topological Properties
Globularity: 0.0603692	Sterimol/B1: 2.29028	Sterimol/B2: 3.4088	Sterimol/B3: 5.27891
Sterimol/B4: 7.13915	Sterimol/L: 20.4966

Surface and Volume Properties
Accessible surface: 661.75	Positive charged surface: 429.315	Negative charged surface: 232.436	Volume: 372
Hydrophobic surface: 481.972	Hydrophilic surface: 179.778

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.