MMsINC Database Search


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MMsINC code: MMs02177183

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C(C)C1CC2CCC3C(CCC4(C3CCC4)C)C2(CC1)C

InChI:

InChI=1/C21H34O/c1-14(22)15-8-12-21(3)16(13-15)6-7-17-18-5-4-10-20(18,2)11-9-19(17)21/h15-19H,4-13H2,1-3H3/t15-,16+,17-,18+,19-,20+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.494 kcal/mol

Physical Properties
Molecular Weight: 302.502 g/mol	logS: -8.17551	SlogP: 5.6244	Reactive groups: 0

Topological Properties
Globularity: 0.229005	Sterimol/B1: 2.58041	Sterimol/B2: 3.23402	Sterimol/B3: 5.62412
Sterimol/B4: 5.66669	Sterimol/L: 14.8877

Surface and Volume Properties
Accessible surface: 508.56	Positive charged surface: 374.005	Negative charged surface: 134.555	Volume: 331.875
Hydrophobic surface: 458.465	Hydrophilic surface: 50.095

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.