MMsINC Database Search


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MMsINC code: MMs02702875

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)c1cc2CCCCc2cc1

InChI:

InChI=1/C20H20O3/c1-14-6-8-16(9-7-14)20(22)23-13-19(21)18-11-10-15-4-2-3-5-17(15)12-18/h6-12H,2-5,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1009 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.21602	SlogP: 3.91346	Reactive groups: 0

Topological Properties
Globularity: 0.00890763	Sterimol/B1: 2.94013	Sterimol/B2: 2.9637	Sterimol/B3: 3.03967
Sterimol/B4: 5.22293	Sterimol/L: 19.9352

Surface and Volume Properties
Accessible surface: 589.577	Positive charged surface: 363.853	Negative charged surface: 225.724	Volume: 312.25
Hydrophobic surface: 514.809	Hydrophilic surface: 74.768

Pharmacophoric Properties
Hydrogen bond donors: 0	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.