MMsINC Database Search


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MMsINC code: MMs01987080

Type: Ionized
Formula: C₁₇H₁₉O₅-

SMILES:

O1c2c(C(C)=C(CC(=O)[O-])C1=O)c(OCCCC)cc(c2)C

InChI:

InChI=1/C17H20O5/c1-4-5-6-21-13-7-10(2)8-14-16(13)11(3)12(9-15(18)19)17(20)22-14/h7-8H,4-6,9H2,1-3H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7363 kcal/mol

Physical Properties
Molecular Weight: 303.334 g/mol	logS: -4.8177	SlogP: 2.00642	Reactive groups: 0

Topological Properties
Globularity: 0.0461191	Sterimol/B1: 2.90388	Sterimol/B2: 3.57686	Sterimol/B3: 4.58583
Sterimol/B4: 8.48195	Sterimol/L: 14.9935

Surface and Volume Properties
Accessible surface: 559.734	Positive charged surface: 340.073	Negative charged surface: 219.661	Volume: 294.375
Hydrophobic surface: 396.573	Hydrophilic surface: 163.161

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

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:

MMs01987079
IFLAB-ZINC01805695