MMsINC Database Search


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MMsINC code: MMs02182715

Type: Neutral
Formula: C₁₅H₁₈O₅

SMILES:

O(C)c1ccc(cc1)/C(=C\CC(O)=O)/C(C(O)=O)(C)C

InChI:

InChI=1/C15H18O5/c1-15(2,14(18)19)12(8-9-13(16)17)10-4-6-11(20-3)7-5-10/h4-8H,9H2,1-3H3,(H,16,17)(H,18,19)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.644 kcal/mol

Physical Properties
Molecular Weight: 278.304 g/mol	logS: -2.08329	SlogP: 2.6641	Reactive groups: 0

Topological Properties
Globularity: 0.12249	Sterimol/B1: 2.34843	Sterimol/B2: 2.75184	Sterimol/B3: 4.69624
Sterimol/B4: 6.51482	Sterimol/L: 15.0113

Surface and Volume Properties
Accessible surface: 493.042	Positive charged surface: 321.847	Negative charged surface: 171.196	Volume: 262.25
Hydrophobic surface: 288.034	Hydrophilic surface: 205.008

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02182716
MDPI-ZINC03850331