MMsINC Database Search


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MMsINC code: MMs01522422

Type: Neutral
Formula: C₂₀H₂₅NO₆

SMILES:

O(C)c1cc(OC)ccc1C(=O)C(OC(=O)c1[nH]c(C)c(C(O)C)c1C)C

InChI:

InChI=1/C20H25NO6/c1-10-17(12(3)22)11(2)21-18(10)20(24)27-13(4)19(23)15-8-7-14(25-5)9-16(15)26-6/h7-9,12-13,21-22H,1-6H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.789 kcal/mol

Physical Properties
Molecular Weight: 375.421 g/mol	logS: -3.46206	SlogP: 3.22574	Reactive groups: 0

Topological Properties
Globularity: 0.0368448	Sterimol/B1: 2.10825	Sterimol/B2: 3.03663	Sterimol/B3: 4.97457
Sterimol/B4: 8.18653	Sterimol/L: 19.5819

Surface and Volume Properties
Accessible surface: 659.338	Positive charged surface: 455.56	Negative charged surface: 203.778	Volume: 358.25
Hydrophobic surface: 486.366	Hydrophilic surface: 172.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.