MMsINC Database Search


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MMsINC code: MMs03463778

Type: Neutral
Formula: C₂₁H₃₂O

SMILES:

O(C)c1cc2c(cc1C(C)C)CCC1C(CCCC12C)(C)C

InChI:

InChI=1/C21H32O/c1-14(2)16-12-15-8-9-19-20(3,4)10-7-11-21(19,5)17(15)13-18(16)22-6/h12-14,19H,7-11H2,1-6H3/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.421 kcal/mol

Physical Properties
Molecular Weight: 300.486 g/mol	logS: -8.00691	SlogP: 5.84877	Reactive groups: 0

Topological Properties
Globularity: 0.119722	Sterimol/B1: 2.80629	Sterimol/B2: 3.1941	Sterimol/B3: 4.8447
Sterimol/B4: 6.91924	Sterimol/L: 14.2741

Surface and Volume Properties
Accessible surface: 549.813	Positive charged surface: 421.991	Negative charged surface: 127.822	Volume: 332.125
Hydrophobic surface: 460.121	Hydrophilic surface: 89.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.