MMsINC Database Search


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MMsINC code: MMs02182546

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

OC1(CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C)C

InChI:

InChI=1/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h13,15-17,22H,4-12H2,1-3H3/t13-,15+,16+,17+,18-,19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.213 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -4.87382	SlogP: 4.3492	Reactive groups: 0

Topological Properties
Globularity: 0.220376	Sterimol/B1: 2.16596	Sterimol/B2: 4.15906	Sterimol/B3: 4.28748
Sterimol/B4: 6.05231	Sterimol/L: 13.2615

Surface and Volume Properties
Accessible surface: 494.812	Positive charged surface: 354.693	Negative charged surface: 140.119	Volume: 316.125
Hydrophobic surface: 376.047	Hydrophilic surface: 118.765

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.