MMsINC Database Search


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MMsINC code: MMs03537948

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

Oc1cc(ccc1O)COC(=O)C1NCCc2c1cc(O)c(O)c2

InChI:

InChI=1/C17H17NO6/c19-12-2-1-9(5-13(12)20)8-24-17(23)16-11-7-15(22)14(21)6-10(11)3-4-18-16/h1-2,5-7,16,18-22H,3-4,8H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.69 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -2.03752	SlogP: 1.80107	Reactive groups: 0

Topological Properties
Globularity: 0.0480366	Sterimol/B1: 2.78961	Sterimol/B2: 4.11339	Sterimol/B3: 4.67587
Sterimol/B4: 5.55646	Sterimol/L: 15.4054

Surface and Volume Properties
Accessible surface: 561.826	Positive charged surface: 372.091	Negative charged surface: 189.735	Volume: 294.125
Hydrophobic surface: 308.661	Hydrophilic surface: 253.165

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.