MMsINC Database Search


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MMsINC code: MMs00136063

Type: Neutral
Formula: C₁₄H₁₇NO₆

SMILES:

O1CCCC1C(=O)Nc1cc(OC)c(OC)cc1C(O)=O

InChI:

InChI=1/C14H17NO6/c1-19-11-6-8(14(17)18)9(7-12(11)20-2)15-13(16)10-4-3-5-21-10/h6-7,10H,3-5H2,1-2H3,(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.161 kcal/mol

Physical Properties
Molecular Weight: 295.291 g/mol	logS: -2.35215	SlogP: 1.5195	Reactive groups: 0

Topological Properties
Globularity: 0.0417894	Sterimol/B1: 2.99025	Sterimol/B2: 3.10532	Sterimol/B3: 5.604
Sterimol/B4: 6.44151	Sterimol/L: 15.4176

Surface and Volume Properties
Accessible surface: 525.894	Positive charged surface: 410.64	Negative charged surface: 115.254	Volume: 266.25
Hydrophobic surface: 380.274	Hydrophilic surface: 145.62

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00136064
ASINEX-ZINC00467393