MMsINC Database Search


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MMsINC code: MMs03379538

Type: Neutral
Formula: C₂₁H₃₂O₂

SMILES:

O(C(=O)\C=C(\C=C\C=C(/CCC=1C(CCCC=1C)(C)C)\C)/C)C

InChI:

InChI=1/C21H32O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h7,9-10,15H,8,11-14H2,1-6H3/b10-7+,16-9+,17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.398 kcal/mol

Physical Properties
Molecular Weight: 316.485 g/mol	logS: -7.26778	SlogP: 5.915	Reactive groups: 0

Topological Properties
Globularity: 0.0367626	Sterimol/B1: 2.72705	Sterimol/B2: 3.23159	Sterimol/B3: 3.50791
Sterimol/B4: 7.27556	Sterimol/L: 17.4237

Surface and Volume Properties
Accessible surface: 636.136	Positive charged surface: 433.518	Negative charged surface: 202.618	Volume: 355.25
Hydrophobic surface: 564.273	Hydrophilic surface: 71.863

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

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.