MMsINC Database Search


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MMsINC code: MMs03810428

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

Oc1cc(ccc1)C1C2(C(CC=C1C=C)C(=O)C=C(C)C2=O)C

InChI:

InChI=1/C20H20O3/c1-4-13-8-9-16-17(22)10-12(2)19(23)20(16,3)18(13)14-6-5-7-15(21)11-14/h4-8,10-11,16,18,21H,1,9H2,2-3H3/t16-,18+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.444 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -3.65086	SlogP: 3.7125	Reactive groups: 1

Topological Properties
Globularity: 0.208935	Sterimol/B1: 2.12902	Sterimol/B2: 3.36265	Sterimol/B3: 4.60804
Sterimol/B4: 8.05254	Sterimol/L: 12.0204

Surface and Volume Properties
Accessible surface: 505.404	Positive charged surface: 304.607	Negative charged surface: 200.797	Volume: 299
Hydrophobic surface: 359.72	Hydrophilic surface: 145.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.