MMsINC Database Search


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MMsINC code: MMs03091211

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O(C)c1cc(ccc1O)CCC(=O)\C=C(\O)/CCCCC

InChI:

InChI=1/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-12,18,20H,3-7,9H2,1-2H3/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2254 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -3.2563	SlogP: 3.92467	Reactive groups: 1

Topological Properties
Globularity: 0.043951	Sterimol/B1: 2.73435	Sterimol/B2: 4.07776	Sterimol/B3: 4.39562
Sterimol/B4: 5.54921	Sterimol/L: 19.2569

Surface and Volume Properties
Accessible surface: 602.764	Positive charged surface: 436.667	Negative charged surface: 166.096	Volume: 300
Hydrophobic surface: 465.136	Hydrophilic surface: 137.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03091215 PUBCHEM-ZINC04098732	MMs03091214 PUBCHEM-ZINC04098732	MMs03091213 PUBCHEM-ZINC04098732
MMs03091212 PUBCHEM-ZINC04098732