MMsINC Database Search


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MMsINC code: MMs01875348

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O1C2C(C=3C(CCCC=3)C1(CC(OC)=O)C)CCCC2

InChI:

InChI=1/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h7,13-15H,3-6,8-11H2,1-2H3/t13-,14-,15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9079 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -2.85826	SlogP: 3.6237	Reactive groups: 1

Topological Properties
Globularity: 0.279206	Sterimol/B1: 2.27177	Sterimol/B2: 4.9407	Sterimol/B3: 5.99405
Sterimol/B4: 6.98196	Sterimol/L: 12.1061

Surface and Volume Properties
Accessible surface: 498.491	Positive charged surface: 397.145	Negative charged surface: 101.346	Volume: 289.125
Hydrophobic surface: 446.689	Hydrophilic surface: 51.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.