MMsINC Database Search


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MMsINC code: MMs02996890

Type: Neutral
Formula: C₁₄H₁₈O₅

SMILES:

O(CC)c1cc(ccc1O)CC(C(=O)C)C(OC)=O

InChI:

InChI=1/C14H18O5/c1-4-19-13-8-10(5-6-12(13)16)7-11(9(2)15)14(17)18-3/h5-6,8,11,16H,4,7H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0923 kcal/mol

Physical Properties
Molecular Weight: 266.293 g/mol	logS: -1.93891	SlogP: 1.71157	Reactive groups: 0

Topological Properties
Globularity: 0.103886	Sterimol/B1: 2.47079	Sterimol/B2: 3.04898	Sterimol/B3: 4.42814
Sterimol/B4: 7.78826	Sterimol/L: 14.5519

Surface and Volume Properties
Accessible surface: 512.743	Positive charged surface: 361.519	Negative charged surface: 151.224	Volume: 255.875
Hydrophobic surface: 383.091	Hydrophilic surface: 129.652

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.