MMsINC Database Search


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MMsINC code: MMs02181417

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC3=O)CC(=O)CC1)C

InChI:

InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11,13-14,17H,3-10H2,1-2H3/t11-,13-,14+,17-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4108 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -2.67688	SlogP: 3.3463	Reactive groups: 0

Topological Properties
Globularity: 0.193014	Sterimol/B1: 2.64903	Sterimol/B2: 3.66904	Sterimol/B3: 4.87154
Sterimol/B4: 5.55872	Sterimol/L: 13.5775

Surface and Volume Properties
Accessible surface: 470.614	Positive charged surface: 295.615	Negative charged surface: 174.999	Volume: 296
Hydrophobic surface: 335.422	Hydrophilic surface: 135.192

Pharmacophoric Properties
Hydrogen bond donors: 0	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.