MMsINC Database Search


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MMsINC code: MMs03724626

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C)c1cc(c2C3C(C4CCC(=O)C4(CC3)C)C=Cc2c1)C

InChI:

InChI=1/C20H24O2/c1-12-10-14(22-3)11-13-4-5-15-16(19(12)13)8-9-20(2)17(15)6-7-18(20)21/h4-5,10-11,15-17H,6-9H2,1-3H3/t15-,16+,17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.699 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -4.29466	SlogP: 4.50942	Reactive groups: 0

Topological Properties
Globularity: 0.0795765	Sterimol/B1: 2.16025	Sterimol/B2: 2.93922	Sterimol/B3: 4.3326
Sterimol/B4: 7.37949	Sterimol/L: 15.4596

Surface and Volume Properties
Accessible surface: 507.926	Positive charged surface: 352.845	Negative charged surface: 155.081	Volume: 302.875
Hydrophobic surface: 436.3	Hydrophilic surface: 71.626

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.