MMsINC Database Search


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MMsINC code: MMs01418029

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)NCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO6/c1-24-15-9-7-14(8-10-15)11-12-21-18(22)13-27-20(23)19-16(25-2)5-4-6-17(19)26-3/h4-10H,11-13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.771 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.91969	SlogP: 2.22807	Reactive groups: 0

Topological Properties
Globularity: 0.04607	Sterimol/B1: 2.06103	Sterimol/B2: 5.01402	Sterimol/B3: 5.65697
Sterimol/B4: 6.81133	Sterimol/L: 20.8548

Surface and Volume Properties
Accessible surface: 706.24	Positive charged surface: 514.418	Negative charged surface: 191.823	Volume: 356.75
Hydrophobic surface: 596.285	Hydrophilic surface: 109.955

Pharmacophoric Properties
Hydrogen bond donors: 1	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.