MMsINC Database Search


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MMsINC code: MMs03091792

Type: Neutral
Formula: C₁₇H₂₈O₄

SMILES:

O1C(CC)C(\C=C\C(=O)C(CC(C)C(O)C(C)C1=O)C)C

InChI:

InChI=1/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.172 kcal/mol

Physical Properties
Molecular Weight: 296.407 g/mol	logS: -2.16754	SlogP: 2.7425	Reactive groups: 1

Topological Properties
Globularity: 0.243399	Sterimol/B1: 2.55861	Sterimol/B2: 5.26908	Sterimol/B3: 5.45561
Sterimol/B4: 5.50861	Sterimol/L: 11.6728

Surface and Volume Properties
Accessible surface: 480.711	Positive charged surface: 337.29	Negative charged surface: 143.421	Volume: 297.625
Hydrophobic surface: 325.553	Hydrophilic surface: 155.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.