MMsINC Database Search


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MMsINC code: MMs03520461

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

OC1C2C3C(CCC2(C)C(=O)C1)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)16(22)10-15(21)17(13)19/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14+,15+,17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.068 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -3.6405	SlogP: 3.0582	Reactive groups: 1

Topological Properties
Globularity: 0.147558	Sterimol/B1: 1.97552	Sterimol/B2: 3.87715	Sterimol/B3: 5.08098
Sterimol/B4: 5.3573	Sterimol/L: 13.6748

Surface and Volume Properties
Accessible surface: 487.153	Positive charged surface: 320.757	Negative charged surface: 166.397	Volume: 298.25
Hydrophobic surface: 332.694	Hydrophilic surface: 154.459

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.