MMsINC Database Search


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MMsINC code: MMs02237711

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

O1C(CCC1(C)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O

InChI:

InChI=1/C16H16O5/c1-16(2)6-5-12(21-16)8-7-11(19)13-9(17)3-4-10(18)14(13)15(8)20/h3-4,7,12,17-18H,5-6H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6853 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.28449	SlogP: 2.3608	Reactive groups: 1

Topological Properties
Globularity: 0.0659612	Sterimol/B1: 2.55016	Sterimol/B2: 4.04305	Sterimol/B3: 4.66671
Sterimol/B4: 5.33891	Sterimol/L: 14.3947

Surface and Volume Properties
Accessible surface: 490.917	Positive charged surface: 315.463	Negative charged surface: 175.454	Volume: 263.5
Hydrophobic surface: 309.99	Hydrophilic surface: 180.927

Pharmacophoric Properties
Hydrogen bond donors: 2	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.