MMsINC Database Search


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MMsINC code: MMs00456822

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O=C1CC=C2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H26O2/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/h5,12,14,16H,3-4,6-11H2,1-2H3/t12-,14+,16-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9275 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -4.35826	SlogP: 4.0874	Reactive groups: 0

Topological Properties
Globularity: 0.260235	Sterimol/B1: 2.85948	Sterimol/B2: 3.83023	Sterimol/B3: 4.82245
Sterimol/B4: 5.27671	Sterimol/L: 12.7844

Surface and Volume Properties
Accessible surface: 466.853	Positive charged surface: 322.972	Negative charged surface: 143.881	Volume: 290.5
Hydrophobic surface: 351.764	Hydrophilic surface: 115.089

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.