MMsINC Database Search


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MMsINC code: MMs02519927

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O(C(=O)\C(=C\OC)\c1ccccc1C1CC1c1ccccc1)C

InChI:

InChI=1/C20H20O3/c1-22-13-19(20(21)23-2)16-11-7-6-10-15(16)18-12-17(18)14-8-4-3-5-9-14/h3-11,13,17-18H,12H2,1-2H3/b19-13+/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9306 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.97411	SlogP: 4.118	Reactive groups: 0

Topological Properties
Globularity: 0.320119	Sterimol/B1: 2.22948	Sterimol/B2: 2.61002	Sterimol/B3: 6.81681
Sterimol/B4: 8.25174	Sterimol/L: 13.4578

Surface and Volume Properties
Accessible surface: 553.611	Positive charged surface: 362.417	Negative charged surface: 191.194	Volume: 316.625
Hydrophobic surface: 500.161	Hydrophilic surface: 53.45

Pharmacophoric Properties
Hydrogen bond donors: 0	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.