MMsINC Database Search


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MMsINC code: MMs02227321

Type: Neutral
Formula: C₁₆H₁₆O₅

SMILES:

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

InChI:

InChI=1/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5649 kcal/mol

Physical Properties
Molecular Weight: 288.299 g/mol	logS: -3.08491	SlogP: 2.1204	Reactive groups: 1

Topological Properties
Globularity: 0.0767969	Sterimol/B1: 2.22599	Sterimol/B2: 3.72381	Sterimol/B3: 5.42854
Sterimol/B4: 5.61407	Sterimol/L: 15.5626

Surface and Volume Properties
Accessible surface: 505.567	Positive charged surface: 311.219	Negative charged surface: 194.348	Volume: 265.875
Hydrophobic surface: 316.611	Hydrophilic surface: 188.956

Pharmacophoric Properties
Hydrogen bond donors: 3	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.