MMsINC Database Search


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MMsINC code: MMs02565612

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(ccc(c2)C)C(=O)C(O)=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20O3/c1-12-5-10-15-16(11-12)23-19(18(22)17(15)21)13-6-8-14(9-7-13)20(2,3)4/h5-11,22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.771 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.71607	SlogP: 4.79442	Reactive groups: 1

Topological Properties
Globularity: 0.042583	Sterimol/B1: 2.26147	Sterimol/B2: 3.23055	Sterimol/B3: 3.81036
Sterimol/B4: 7.37019	Sterimol/L: 16.6564

Surface and Volume Properties
Accessible surface: 562.522	Positive charged surface: 349.932	Negative charged surface: 212.59	Volume: 309.75
Hydrophobic surface: 433.381	Hydrophilic surface: 129.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.