MMsINC Database Search


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MMsINC code: MMs00267880

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O1c2c(-c3c(cccc3)C1=O)c(OCCC)cc(OCCC)c2

InChI:

InChI=1/C19H20O4/c1-3-9-21-13-11-16(22-10-4-2)18-14-7-5-6-8-15(14)19(20)23-17(18)12-13/h5-8,11-12H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5298 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.85028	SlogP: 4.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0202403	Sterimol/B1: 2.401	Sterimol/B2: 2.74257	Sterimol/B3: 6.39372
Sterimol/B4: 6.86599	Sterimol/L: 15.8688

Surface and Volume Properties
Accessible surface: 586.044	Positive charged surface: 374.523	Negative charged surface: 200.137	Volume: 305.5
Hydrophobic surface: 470.373	Hydrophilic surface: 115.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.