MMsINC Database Search


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MMsINC code: MMs03225971

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C(C)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C

InChI:

InChI=1/C21H34O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h15-19H,4-13H2,1-3H3/t15-,16-,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)=135.841 kcal/mol

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

Topological Properties
Globularity: 0.127105	Sterimol/B1: 2.19883	Sterimol/B2: 3.51359	Sterimol/B3: 3.81588
Sterimol/B4: 6.36299	Sterimol/L: 14.6102

Surface and Volume Properties
Accessible surface: 511.978	Positive charged surface: 381.693	Negative charged surface: 130.285	Volume: 328.125
Hydrophobic surface: 459.845	Hydrophilic surface: 52.133

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.