MMsINC Database Search


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MMsINC code: MMs03311095

Type: Neutral
Formula: C₁₇H₂₄O₄

SMILES:

OC1(\C=C/C(=C\C(OCC)=O)/C)C(CC(=O)C=C1C)(C)C

InChI:

InChI=1/C17H24O4/c1-6-21-15(19)9-12(2)7-8-17(20)13(3)10-14(18)11-16(17,4)5/h7-10,20H,6,11H2,1-5H3/b8-7-,12-9-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.309 kcal/mol

Physical Properties
Molecular Weight: 292.375 g/mol	logS: -2.95561	SlogP: 2.7284	Reactive groups: 1

Topological Properties
Globularity: 0.125407	Sterimol/B1: 3.11717	Sterimol/B2: 4.37549	Sterimol/B3: 4.49335
Sterimol/B4: 6.06414	Sterimol/L: 14.1417

Surface and Volume Properties
Accessible surface: 504.527	Positive charged surface: 337.372	Negative charged surface: 167.155	Volume: 293.125
Hydrophobic surface: 381.998	Hydrophilic surface: 122.529

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.