MMsINC Database Search


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MMsINC code: MMs02960178

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1C(C=C(OC1(C)C)\C=C\c1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C20H20O3/c1-20(2)22-18(13-10-15-8-11-17(21)12-9-15)14-19(23-20)16-6-4-3-5-7-16/h3-14,19,21H,1-2H3/b13-10+/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8345 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.8643	SlogP: 4.909	Reactive groups: 0

Topological Properties
Globularity: 0.0791121	Sterimol/B1: 2.17503	Sterimol/B2: 3.31339	Sterimol/B3: 4.49145
Sterimol/B4: 8.45899	Sterimol/L: 16.6723

Surface and Volume Properties
Accessible surface: 585.662	Positive charged surface: 343.243	Negative charged surface: 242.419	Volume: 313.5
Hydrophobic surface: 485.597	Hydrophilic surface: 100.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.