MMsINC Database Search


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MMsINC code: MMs03797151

Type: Neutral
Formula: C₂₀H₂₈O₂

SMILES:

O=C1CCC2(C3C(C4CC(C(=O)C)C4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C20H28O2/c1-12(21)17-11-18-15-5-4-13-10-14(22)6-8-19(13,2)16(15)7-9-20(17,18)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.001 kcal/mol

Physical Properties
Molecular Weight: 300.442 g/mol	logS: -5.50038	SlogP: 4.3334	Reactive groups: 1

Topological Properties
Globularity: 0.152411	Sterimol/B1: 3.24032	Sterimol/B2: 3.43688	Sterimol/B3: 4.72379
Sterimol/B4: 5.30334	Sterimol/L: 14.976

Surface and Volume Properties
Accessible surface: 509.352	Positive charged surface: 292.675	Negative charged surface: 162.543	Volume: 311.875
Hydrophobic surface: 410.835	Hydrophilic surface: 98.517

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.