MMsINC Database Search


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MMsINC code: MMs02287949

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1C2=C(C(O)CC1(C)C)C(=O)c1c(C2=O)c(OC)ccc1

InChI:

InChI=1/C16H16O5/c1-16(2)7-9(17)12-13(18)8-5-4-6-10(20-3)11(8)14(19)15(12)21-16/h4-6,9,17H,7H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7116 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.59823	SlogP: 1.8881	Reactive groups: 1

Topological Properties
Globularity: 0.0626955	Sterimol/B1: 2.79364	Sterimol/B2: 2.79477	Sterimol/B3: 3.8783
Sterimol/B4: 6.8052	Sterimol/L: 13.3201

Surface and Volume Properties
Accessible surface: 493.923	Positive charged surface: 338.421	Negative charged surface: 155.502	Volume: 263.375
Hydrophobic surface: 341.668	Hydrophilic surface: 152.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.