MMsINC Database Search


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MMsINC code: MMs03147599

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC12C3C(CCC1(C)C(O)CC2)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H28O3/c1-17-8-5-13(20)11-12(17)3-4-15-14(17)6-9-18(2)16(21)7-10-19(15,18)22/h11,14-16,21-22H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.396 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -3.24485	SlogP: 2.9941	Reactive groups: 1

Topological Properties
Globularity: 0.205791	Sterimol/B1: 2.57468	Sterimol/B2: 3.513	Sterimol/B3: 5.21416
Sterimol/B4: 5.47516	Sterimol/L: 13.7331

Surface and Volume Properties
Accessible surface: 474.804	Positive charged surface: 337.576	Negative charged surface: 137.228	Volume: 304.125
Hydrophobic surface: 350.164	Hydrophilic surface: 124.64

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.