MMsINC Database Search


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MMsINC code: MMs02162279

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15+,16-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.239 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.4408	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.183436	Sterimol/B1: 2.52463	Sterimol/B2: 2.67119	Sterimol/B3: 4.8134
Sterimol/B4: 6.0929	Sterimol/L: 13.0869

Surface and Volume Properties
Accessible surface: 475.876	Positive charged surface: 322.97	Negative charged surface: 152.906	Volume: 294.875
Hydrophobic surface: 366.272	Hydrophilic surface: 109.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.