MMsINC Database Search


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MMsINC code: MMs02380098

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C)c1c2c(c3c(c1)C(=O)C(CC3)(CC)C(OC)=O)cccc2

InChI:

InChI=1/C19H20O4/c1-4-19(18(21)23-3)10-9-13-12-7-5-6-8-14(12)16(22-2)11-15(13)17(19)20/h5-8,11H,4,9-10H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.426 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.19878	SlogP: 3.54667	Reactive groups: 0

Topological Properties
Globularity: 0.186269	Sterimol/B1: 3.2136	Sterimol/B2: 4.82419	Sterimol/B3: 5.66452
Sterimol/B4: 6.18708	Sterimol/L: 13.7991

Surface and Volume Properties
Accessible surface: 527.818	Positive charged surface: 371.335	Negative charged surface: 147.167	Volume: 299.5
Hydrophobic surface: 468.976	Hydrophilic surface: 58.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.