MMsINC Database Search


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MMsINC code: MMs01482876

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1cc(O)ccc1

InChI:

InChI=1/C18H19NO6/c1-23-15-7-6-12(8-16(15)24-2)10-19-17(21)11-25-18(22)13-4-3-5-14(20)9-13/h3-9,20H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5963 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.44589	SlogP: 2.149	Reactive groups: 0

Topological Properties
Globularity: 0.0462523	Sterimol/B1: 2.17667	Sterimol/B2: 3.14858	Sterimol/B3: 4.52823
Sterimol/B4: 7.29105	Sterimol/L: 20.4928

Surface and Volume Properties
Accessible surface: 639.783	Positive charged surface: 446.878	Negative charged surface: 192.905	Volume: 322.5
Hydrophobic surface: 477.466	Hydrophilic surface: 162.317

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.