MMsINC Database Search


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MMsINC code: MMs03090000

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

OC1CC2C3C(CCC2(C)C1=O)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)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.868 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -4.2738	SlogP: 3.0582	Reactive groups: 1

Topological Properties
Globularity: 0.149231	Sterimol/B1: 1.99275	Sterimol/B2: 3.7455	Sterimol/B3: 4.9824
Sterimol/B4: 5.35884	Sterimol/L: 14.159

Surface and Volume Properties
Accessible surface: 488.596	Positive charged surface: 319.321	Negative charged surface: 169.275	Volume: 297.875
Hydrophobic surface: 329.97	Hydrophilic surface: 158.626

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.