MMsINC Database Search


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MMsINC code: MMs01569825

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(C(OC(C(=O)Nc2ccc(cc2)C)C)=O)c(O)cc1

InChI:

InChI=1/C18H19NO5/c1-11-4-6-13(7-5-11)19-17(21)12(2)24-18(22)15-10-14(23-3)8-9-16(15)20/h4-10,12,20H,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4271 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.2526	SlogP: 2.89322	Reactive groups: 0

Topological Properties
Globularity: 0.0351366	Sterimol/B1: 2.6545	Sterimol/B2: 3.80746	Sterimol/B3: 4.28724
Sterimol/B4: 6.59136	Sterimol/L: 17.5516

Surface and Volume Properties
Accessible surface: 606.171	Positive charged surface: 390.919	Negative charged surface: 215.252	Volume: 313.375
Hydrophobic surface: 471.912	Hydrophilic surface: 134.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.