MMsINC Database Search


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MMsINC code: MMs03091214

Type: Tautomer
Formula: C₁₇H₂₄O₄

SMILES:

O(C)c1cc(ccc1O)CC/C(/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/h8,10-12,19-20H,3-7,9H2,1-2H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9259 kcal/mol

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

Topological Properties
Globularity: 0.0218901	Sterimol/B1: 2.73843	Sterimol/B2: 2.75102	Sterimol/B3: 3.89331
Sterimol/B4: 7.47877	Sterimol/L: 17.9701

Surface and Volume Properties
Accessible surface: 587.662	Positive charged surface: 427.069	Negative charged surface: 160.593	Volume: 300.375
Hydrophobic surface: 453.214	Hydrophilic surface: 134.448

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

search links for this molecule:

Parent related molecule:

MMs03091211
PUBCHEM-ZINC04098732