MMsINC Database Search


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MMsINC code: MMs00939800

Type: Neutral
Formula: C₂₀H₂₅NO₆

SMILES:

O(C)c1ccc(cc1O)C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C

InChI:

InChI=1/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-15(25-5)14(22)10-13/h8-10,16,18,22H,6-7H2,1-5H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7504 kcal/mol

Physical Properties
Molecular Weight: 375.421 g/mol	logS: -3.38078	SlogP: 2.9753	Reactive groups: 0

Topological Properties
Globularity: 0.240915	Sterimol/B1: 3.20635	Sterimol/B2: 3.52034	Sterimol/B3: 6.72867
Sterimol/B4: 9.46873	Sterimol/L: 16.4554

Surface and Volume Properties
Accessible surface: 657.384	Positive charged surface: 484.428	Negative charged surface: 172.956	Volume: 356.375
Hydrophobic surface: 507.279	Hydrophilic surface: 150.105

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.