MMsINC Database Search


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MMsINC code: MMs00738432

Type: Neutral
Formula: C₁₈H₂₀O₅

SMILES:

O1c2c(ccc(OCC(OCC=C)=O)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C18H20O5/c1-3-5-6-13-10-17(19)23-16-11-14(7-8-15(13)16)22-12-18(20)21-9-4-2/h4,7-8,10-11H,2-3,5-6,9,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8123 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -5.60184	SlogP: 3.2872	Reactive groups: 1

Topological Properties
Globularity: 0.0260744	Sterimol/B1: 2.22915	Sterimol/B2: 2.3843	Sterimol/B3: 4.0404
Sterimol/B4: 9.41636	Sterimol/L: 18.0204

Surface and Volume Properties
Accessible surface: 607.125	Positive charged surface: 374.488	Negative charged surface: 232.637	Volume: 309.25
Hydrophobic surface: 405.474	Hydrophilic surface: 201.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.