MMsINC Database Search


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MMsINC code: MMs01445610

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C)c1ccc(cc1COC(=O)c1cc(C)c(cc1)C)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3368 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -4.845	SlogP: 4.13804	Reactive groups: 0

Topological Properties
Globularity: 0.00954829	Sterimol/B1: 2.38365	Sterimol/B2: 2.51175	Sterimol/B3: 4.56867
Sterimol/B4: 7.38755	Sterimol/L: 15.6785

Surface and Volume Properties
Accessible surface: 587.821	Positive charged surface: 364.405	Negative charged surface: 223.416	Volume: 311
Hydrophobic surface: 503.092	Hydrophilic surface: 84.729

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.