MMsINC Database Search


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MMsINC code: MMs03607469

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC1CCC2C3C(CCC12CO)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H28O3/c1-18-8-6-13(21)10-12(18)2-3-14-15(18)7-9-19(11-20)16(14)4-5-17(19)22/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15+,16-,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.293 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -3.93432	SlogP: 2.8516	Reactive groups: 1

Topological Properties
Globularity: 0.20902	Sterimol/B1: 1.969	Sterimol/B2: 3.99026	Sterimol/B3: 4.87781
Sterimol/B4: 6.56023	Sterimol/L: 13.31

Surface and Volume Properties
Accessible surface: 493.072	Positive charged surface: 356.198	Negative charged surface: 136.874	Volume: 303.75
Hydrophobic surface: 346.57	Hydrophilic surface: 146.502

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.