MMsINC Database Search


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MMsINC code: MMs02398782

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

OC1(CCC2C3C(CCC12C)C1(CC(=O)C(=O)C=C1CC3)C)C

InChI:

InChI=1/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10,13-15,23H,4-9,11H2,1-3H3/t13-,14+,15+,18+,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.108 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -4.60741	SlogP: 3.4483	Reactive groups: 1

Topological Properties
Globularity: 0.178693	Sterimol/B1: 2.07004	Sterimol/B2: 3.81684	Sterimol/B3: 4.83698
Sterimol/B4: 5.46502	Sterimol/L: 14.3299

Surface and Volume Properties
Accessible surface: 502.365	Positive charged surface: 322.338	Negative charged surface: 180.028	Volume: 313.25
Hydrophobic surface: 333.793	Hydrophilic surface: 168.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.