MMsINC Database Search


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MMsINC code: MMs03515081

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C)c1cc2c(C3C(C4CCC(=O)C4(CC3)C)C=C2C)cc1

InChI:

InChI=1/C20H24O2/c1-12-10-17-15(14-5-4-13(22-3)11-16(12)14)8-9-20(2)18(17)6-7-19(20)21/h4-5,10-11,15,17-18H,6-9H2,1-3H3/t15-,17-,18+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.651 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -4.15114	SlogP: 4.5911	Reactive groups: 0

Topological Properties
Globularity: 0.0758994	Sterimol/B1: 2.20304	Sterimol/B2: 3.09127	Sterimol/B3: 3.95607
Sterimol/B4: 7.99532	Sterimol/L: 15.4415

Surface and Volume Properties
Accessible surface: 514.013	Positive charged surface: 354.935	Negative charged surface: 159.078	Volume: 302.625
Hydrophobic surface: 440.956	Hydrophilic surface: 73.057

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.