MMsINC Database Search


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MMsINC code: MMs02986975

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O(C(=O)C)C1CC2=CCC3C(CCC4(C3CCC4)C)C2(CC1)C

InChI:

InChI=1/C21H32O2/c1-14(22)23-16-8-12-21(3)15(13-16)6-7-17-18-5-4-10-20(18,2)11-9-19(17)21/h6,16-19H,4-5,7-13H2,1-3H3/t16-,17+,18-,19-,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.515 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -6.83326	SlogP: 5.271	Reactive groups: 0

Topological Properties
Globularity: 0.2169	Sterimol/B1: 2.15273	Sterimol/B2: 3.4868	Sterimol/B3: 4.64807
Sterimol/B4: 8.30789	Sterimol/L: 13.508

Surface and Volume Properties
Accessible surface: 533.413	Positive charged surface: 381.416	Negative charged surface: 151.996	Volume: 328
Hydrophobic surface: 457.997	Hydrophilic surface: 75.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.