MMsINC Database Search


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MMsINC code: MMs02392840

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O(C)c1cc(ccc1O)C1c2c(cc(OC)c(O)c2)C(CC)C1C

InChI:

InChI=1/C20H24O4/c1-5-13-11(2)20(12-6-7-16(21)18(8-12)23-3)15-9-17(22)19(24-4)10-14(13)15/h6-11,13,20-22H,5H2,1-4H3/t11-,13+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.209 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -5.31088	SlogP: 4.3902	Reactive groups: 0

Topological Properties
Globularity: 0.140472	Sterimol/B1: 2.0534	Sterimol/B2: 3.92114	Sterimol/B3: 4.36819
Sterimol/B4: 9.67197	Sterimol/L: 15.7804

Surface and Volume Properties
Accessible surface: 579.365	Positive charged surface: 439.578	Negative charged surface: 139.787	Volume: 326.375
Hydrophobic surface: 428.18	Hydrophilic surface: 151.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.