MMsINC Database Search


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MMsINC code: MMs01790943

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)CO

InChI:

InChI=1/C19H28O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h10,14-17,20,22H,2-9,11H2,1H3/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)=123.112 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -2.99397	SlogP: 2.8516	Reactive groups: 1

Topological Properties
Globularity: 0.246647	Sterimol/B1: 1.969	Sterimol/B2: 3.70148	Sterimol/B3: 4.18413
Sterimol/B4: 6.05638	Sterimol/L: 12.7577

Surface and Volume Properties
Accessible surface: 489.61	Positive charged surface: 363.723	Negative charged surface: 125.887	Volume: 303
Hydrophobic surface: 352.518	Hydrophilic surface: 137.092

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.