MMsINC Database Search


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MMsINC code: MMs01430947

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1ccc(cc1)CO

InChI:

InChI=1/C18H19NO5/c1-23-16-8-4-13(5-9-16)10-19-17(21)12-24-18(22)15-6-2-14(11-20)3-7-15/h2-9,20H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6098 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.52848	SlogP: 2.1935	Reactive groups: 0

Topological Properties
Globularity: 0.0265543	Sterimol/B1: 2.67921	Sterimol/B2: 3.28265	Sterimol/B3: 4.49348
Sterimol/B4: 4.69385	Sterimol/L: 22.1501

Surface and Volume Properties
Accessible surface: 633.097	Positive charged surface: 421.718	Negative charged surface: 211.379	Volume: 314.375
Hydrophobic surface: 461.276	Hydrophilic surface: 171.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.