MMsINC Database Search


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MMsINC code: MMs02432800

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

OC1(CCC2c3c(CCC12C)c1c(cc(O)cc1)cc3)C

InChI:

InChI=1/C19H22O2/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/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.757 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.46464	SlogP: 4.12627	Reactive groups: 0

Topological Properties
Globularity: 0.0828476	Sterimol/B1: 2.0398	Sterimol/B2: 3.47518	Sterimol/B3: 4.80471
Sterimol/B4: 5.13611	Sterimol/L: 14.822

Surface and Volume Properties
Accessible surface: 484.207	Positive charged surface: 314.162	Negative charged surface: 161.4	Volume: 284.125
Hydrophobic surface: 370.688	Hydrophilic surface: 113.519

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.