MMsINC Database Search


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MMsINC code: MMs03862835

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O=C1CCC2C3C(C4CCC(C(O)=O)C4(CC3)C)CCC2=C1

InChI:

InChI=1/C19H26O3/c1-19-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(19)6-7-17(19)18(21)22/h10,13-17H,2-9H2,1H3,(H,21,22)/t13-,14-,15+,16+,17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.305 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -5.15751	SlogP: 3.829	Reactive groups: 1

Topological Properties
Globularity: 0.265902	Sterimol/B1: 2.28083	Sterimol/B2: 3.63118	Sterimol/B3: 5.25799
Sterimol/B4: 6.46152	Sterimol/L: 12.0977

Surface and Volume Properties
Accessible surface: 489.674	Positive charged surface: 347.699	Negative charged surface: 141.975	Volume: 297.5
Hydrophobic surface: 354.378	Hydrophilic surface: 135.296

Pharmacophoric Properties
Hydrogen bond donors: 2	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.