MMsINC Database Search


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MMsINC code: MMs02340301

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C)c1cc2CCC=3C4=CCCC(O)C4(CCC=3c2cc1)C

InChI:

InChI=1/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h4,7,9,12,19,21H,3,5-6,8,10-11H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7098 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -3.67614	SlogP: 4.27617	Reactive groups: 0

Topological Properties
Globularity: 0.0678174	Sterimol/B1: 2.0539	Sterimol/B2: 3.27334	Sterimol/B3: 5.24061
Sterimol/B4: 5.74259	Sterimol/L: 16.2542

Surface and Volume Properties
Accessible surface: 519.817	Positive charged surface: 388.588	Negative charged surface: 131.229	Volume: 304
Hydrophobic surface: 450.819	Hydrophilic surface: 68.998

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.