MMsINC Database Search


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MMsINC code: MMs01905091

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C)c1cc(ccc1O)C1N(CCCC)C(=O)C(O)=C1C(=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/h6-7,9,15,20-21H,4-5,8H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1343 kcal/mol

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

Topological Properties
Globularity: 0.246076	Sterimol/B1: 3.82657	Sterimol/B2: 4.41768	Sterimol/B3: 5.00565
Sterimol/B4: 7.37933	Sterimol/L: 13.0227

Surface and Volume Properties
Accessible surface: 546.396	Positive charged surface: 386.222	Negative charged surface: 160.174	Volume: 303.125
Hydrophobic surface: 350.218	Hydrophilic surface: 196.178

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

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Ions/Tautomers related molecules

MMs01905095 IBS-ZINC04889007	MMs01905093 IBS-ZINC04889007	MMs01905092 IBS-ZINC04889007
MMs01905094 IBS-ZINC04889007