MMsINC Database Search


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MMsINC code: MMs03147513

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

OC1(CCC2C3C(CCC12C)c1c(cc(O)cc1)CC3)C

InChI:

InChI=1/C19H26O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h4,6,11,15-17,20-21H,3,5,7-10H2,1-2H3/t15-,16+,17+,18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.98 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -4.5456	SlogP: 3.99927	Reactive groups: 0

Topological Properties
Globularity: 0.346264	Sterimol/B1: 3.33188	Sterimol/B2: 3.94832	Sterimol/B3: 5.16807
Sterimol/B4: 5.43666	Sterimol/L: 12.4365

Surface and Volume Properties
Accessible surface: 479.756	Positive charged surface: 343.255	Negative charged surface: 136.501	Volume: 292
Hydrophobic surface: 362.642	Hydrophilic surface: 117.114

Pharmacophoric Properties
Hydrogen bond donors: 2	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.