MMsINC Database Search


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MMsINC code: MMs03471861

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC(CC1)C(=O)C)=CC3)C

InChI:

InChI=1/C21H30O2/c1-13(22)14-8-10-20(2)15(12-14)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,14,16-18H,5-12H2,1-3H3/t14-,16-,17+,18+,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.482 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -4.1221	SlogP: 4.7235	Reactive groups: 0

Topological Properties
Globularity: 0.128441	Sterimol/B1: 3.20995	Sterimol/B2: 3.52829	Sterimol/B3: 4.18298
Sterimol/B4: 4.85145	Sterimol/L: 15.5146

Surface and Volume Properties
Accessible surface: 526.177	Positive charged surface: 359.753	Negative charged surface: 166.424	Volume: 325.5
Hydrophobic surface: 415.674	Hydrophilic surface: 110.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.