MMsINC Database Search


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MMsINC code: MMs02353065

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

Oc1c2c(C(=O)C=C(CCC=C(C)C)C2=O)c(O)cc1

InChI:

InChI=1/C16H16O4/c1-9(2)4-3-5-10-8-13(19)14-11(17)6-7-12(18)15(14)16(10)20/h4,6-8,17-18H,3,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8668 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.79627	SlogP: 3.1496	Reactive groups: 1

Topological Properties
Globularity: 0.0412684	Sterimol/B1: 2.55985	Sterimol/B2: 3.29904	Sterimol/B3: 4.04301
Sterimol/B4: 6.02893	Sterimol/L: 15.5586

Surface and Volume Properties
Accessible surface: 503.277	Positive charged surface: 309.146	Negative charged surface: 194.131	Volume: 259.125
Hydrophobic surface: 341.085	Hydrophilic surface: 162.192

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.