MMsINC Database Search


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MMsINC code: MMs02455735

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

Oc1c(CC=C(C)C)c(O)ccc1C(=O)\C=C/c1ccccc1

InChI:

InChI=1/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.364 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.05857	SlogP: 4.50257	Reactive groups: 1

Topological Properties
Globularity: 0.0941199	Sterimol/B1: 2.50145	Sterimol/B2: 3.2622	Sterimol/B3: 4.69017
Sterimol/B4: 8.45748	Sterimol/L: 14.6626

Surface and Volume Properties
Accessible surface: 570.449	Positive charged surface: 353.708	Negative charged surface: 216.741	Volume: 315
Hydrophobic surface: 487.557	Hydrophilic surface: 82.892

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

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.