MMsINC Database Search


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MMsINC code: MMs02147316

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

Oc1cc(c2C3C(C4CCC(=O)C4(CC3)C)C=Cc2c1)C

InChI:

InChI=1/C19H22O2/c1-11-9-13(20)10-12-3-4-14-15(18(11)12)7-8-19(2)16(14)5-6-17(19)21/h3-4,9-10,14-16,20H,5-8H2,1-2H3/t14-,15-,16+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6124 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -3.88233	SlogP: 4.20642	Reactive groups: 0

Topological Properties
Globularity: 0.147663	Sterimol/B1: 2.17049	Sterimol/B2: 3.53253	Sterimol/B3: 4.42597
Sterimol/B4: 7.32935	Sterimol/L: 14.222

Surface and Volume Properties
Accessible surface: 483.708	Positive charged surface: 311.544	Negative charged surface: 172.164	Volume: 286.5
Hydrophobic surface: 372.374	Hydrophilic surface: 111.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.