MMsINC Database Search


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MMsINC code: MMs00095195

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O(C(=O)C1CCCCC1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H20O3/c21-19(15-7-3-1-4-8-15)16-11-13-18(14-12-16)23-20(22)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1976 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -5.65837	SlogP: 4.4033	Reactive groups: 0

Topological Properties
Globularity: 0.0423429	Sterimol/B1: 2.95035	Sterimol/B2: 3.33028	Sterimol/B3: 3.87373
Sterimol/B4: 5.61197	Sterimol/L: 18.5826

Surface and Volume Properties
Accessible surface: 571.08	Positive charged surface: 359.668	Negative charged surface: 211.411	Volume: 308.875
Hydrophobic surface: 511.785	Hydrophilic surface: 59.295

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.