MMsINC Database Search


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MMsINC code: MMs02898683

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

O(CCCCCC)c1ccc(cc1OC)\C=C(/C(O)=O)\C

InChI:

InChI=1/C17H24O4/c1-4-5-6-7-10-21-15-9-8-14(12-16(15)20-3)11-13(2)17(18)19/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,19)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4664 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -4.05245	SlogP: 4.1422	Reactive groups: 0

Topological Properties
Globularity: 0.0269963	Sterimol/B1: 2.84311	Sterimol/B2: 3.18292	Sterimol/B3: 4.31114
Sterimol/B4: 7.158	Sterimol/L: 18.8131

Surface and Volume Properties
Accessible surface: 596.825	Positive charged surface: 448.245	Negative charged surface: 148.58	Volume: 303.125
Hydrophobic surface: 486.771	Hydrophilic surface: 110.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.