MMsINC Database Search


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MMsINC code: MMs01225022

Type: Neutral
Formula: C₁₅H₁₆O₅

SMILES:

O1c2c(ccc(OC(C(O)=O)C)c2)C(=CC1=O)CCC

InChI:

InChI=1/C15H16O5/c1-3-4-10-7-14(16)20-13-8-11(5-6-12(10)13)19-9(2)15(17)18/h5-9H,3-4H2,1-2H3,(H,17,18)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2645 kcal/mol

Physical Properties
Molecular Weight: 276.288 g/mol	logS: -4.50527	SlogP: 2.641	Reactive groups: 0

Topological Properties
Globularity: 0.0467782	Sterimol/B1: 2.50919	Sterimol/B2: 2.62431	Sterimol/B3: 3.5818
Sterimol/B4: 7.48958	Sterimol/L: 15.677

Surface and Volume Properties
Accessible surface: 502.645	Positive charged surface: 297.797	Negative charged surface: 204.848	Volume: 257.75
Hydrophobic surface: 294.092	Hydrophilic surface: 208.553

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01225023
ENAMINE-ZINC00134426