MMsINC Database Search


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MMsINC code: MMs02232982

Type: Neutral
Formula: C₂₃H₂₈O₂

SMILES:

Oc1c(cc(cc1C)C1(C2CC(C1)CC2)c1cc(C)c(O)c(c1)C)C

InChI:

InChI=1/C23H28O2/c1-13-7-19(8-14(2)21(13)24)23(12-17-5-6-18(23)11-17)20-9-15(3)22(25)16(4)10-20/h7-10,17-18,24-25H,5-6,11-12H2,1-4H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.409 kcal/mol

Physical Properties
Molecular Weight: 336.475 g/mol	logS: -6.30648	SlogP: 5.43758	Reactive groups: 0

Topological Properties
Globularity: 0.337251	Sterimol/B1: 2.44971	Sterimol/B2: 3.57563	Sterimol/B3: 7.01885
Sterimol/B4: 7.57861	Sterimol/L: 13.5219

Surface and Volume Properties
Accessible surface: 592.193	Positive charged surface: 415.915	Negative charged surface: 176.278	Volume: 352.375
Hydrophobic surface: 519.821	Hydrophilic surface: 72.372

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.