MMsINC Database Search


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MMsINC code: MMs02253167

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

OC1CC2CC(O)c3c(C2c2c1cccc2C)c(ccc3)C

InChI:

InChI=1/C20H22O2/c1-11-5-3-7-14-16(21)9-13-10-17(22)15-8-4-6-12(2)19(15)20(13)18(11)14/h3-8,13,16-17,20-22H,9-10H2,1-2H3/t13-,16-,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.545 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -4.64325	SlogP: 4.11674	Reactive groups: 0

Topological Properties
Globularity: 0.230968	Sterimol/B1: 2.51087	Sterimol/B2: 2.56751	Sterimol/B3: 5.96334
Sterimol/B4: 7.08824	Sterimol/L: 12.2863

Surface and Volume Properties
Accessible surface: 487.074	Positive charged surface: 312.188	Negative charged surface: 174.887	Volume: 297.25
Hydrophobic surface: 405.897	Hydrophilic surface: 81.177

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

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.