MMsINC Database Search


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MMsINC code: MMs00630162

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OC(C)C)c2)C(C)=C(CC(OC)=O)C1=O

InChI:

InChI=1/C16H18O5/c1-9(2)20-11-5-6-12-10(3)13(8-15(17)19-4)16(18)21-14(12)7-11/h5-7,9H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0549 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.10588	SlogP: 2.7294	Reactive groups: 1

Topological Properties
Globularity: 0.0572062	Sterimol/B1: 2.3603	Sterimol/B2: 3.48798	Sterimol/B3: 3.5996
Sterimol/B4: 6.24205	Sterimol/L: 17.0018

Surface and Volume Properties
Accessible surface: 530.296	Positive charged surface: 354.032	Negative charged surface: 176.264	Volume: 275.375
Hydrophobic surface: 398.092	Hydrophilic surface: 132.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.