MMsINC Database Search


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MMsINC code: MMs01905094

Type: Tautomer
Formula: C₁₇H₂₁NO₅

SMILES:

O(C)c1cc(ccc1O)C\1N(CCCC)C(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C17H21NO5/c1-4-5-8-18-15(14(10(2)19)16(21)17(18)22)11-6-7-12(20)13(9-11)23-3/h6-7,9,15,19-20H,4-5,8H2,1-3H3/b14-10+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0934 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.83469	SlogP: 2.5808	Reactive groups: 1

Topological Properties
Globularity: 0.194259	Sterimol/B1: 3.96691	Sterimol/B2: 4.03119	Sterimol/B3: 5.63354
Sterimol/B4: 6.59165	Sterimol/L: 14.0166

Surface and Volume Properties
Accessible surface: 547.801	Positive charged surface: 383.88	Negative charged surface: 163.92	Volume: 303.125
Hydrophobic surface: 364.991	Hydrophilic surface: 182.81

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01905091
IBS-ZINC04889007