MMsINC Database Search


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MMsINC code: MMs01455281

Type: Neutral
Formula: C₂₀H₁₉NO₈

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O)=O

InChI:

InChI=1/C20H19NO8/c1-11-5-4-6-14(17(11)23)20(26)29-10-16(22)21-15-9-12(18(24)27-2)7-8-13(15)19(25)28-3/h4-9,23H,10H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.563 kcal/mol

Physical Properties
Molecular Weight: 401.371 g/mol	logS: -4.32502	SlogP: 2.06932	Reactive groups: 0

Topological Properties
Globularity: 0.0168888	Sterimol/B1: 2.94064	Sterimol/B2: 3.06807	Sterimol/B3: 6.63292
Sterimol/B4: 7.24938	Sterimol/L: 18.0713

Surface and Volume Properties
Accessible surface: 696.284	Positive charged surface: 478.458	Negative charged surface: 217.826	Volume: 358.875
Hydrophobic surface: 522.189	Hydrophilic surface: 174.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.