MMsINC Database Search


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MMsINC code: MMs02340303

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6141 kcal/mol

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

Topological Properties
Globularity: 0.0663016	Sterimol/B1: 2.03999	Sterimol/B2: 3.34974	Sterimol/B3: 5.23494
Sterimol/B4: 5.61349	Sterimol/L: 16.2675

Surface and Volume Properties
Accessible surface: 521.94	Positive charged surface: 389.621	Negative charged surface: 132.319	Volume: 303.625
Hydrophobic surface: 447.05	Hydrophilic surface: 74.89

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.