MMsINC Database Search


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MMsINC code: MMs03868427

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

OC1CC2=CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1=O)C

InChI:

InChI=1/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h3,12-14,17,20H,4-10H2,1-2H3/t12-,13-,14+,17+,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.006 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -1.747	SlogP: 3.0582	Reactive groups: 0

Topological Properties
Globularity: 0.157471	Sterimol/B1: 2.46246	Sterimol/B2: 2.94524	Sterimol/B3: 5.16755
Sterimol/B4: 5.8188	Sterimol/L: 13.9547

Surface and Volume Properties
Accessible surface: 483.907	Positive charged surface: 331.275	Negative charged surface: 152.632	Volume: 297.125
Hydrophobic surface: 332.358	Hydrophilic surface: 151.549

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.