MMsINC Database Search


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MMsINC code: MMs02677641

Type: Neutral
Formula: C₁₆H₁₈O₅

SMILES:

O1c2c(ccc(OCC)c2)C(=CC1=O)C(CC)C(OC)=O

InChI:

InChI=1/C16H18O5/c1-4-11(16(18)19-3)13-9-15(17)21-14-8-10(20-5-2)6-7-12(13)14/h6-9,11H,4-5H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4642 kcal/mol

Physical Properties
Molecular Weight: 290.315 g/mol	logS: -4.16526	SlogP: 2.5869	Reactive groups: 0

Topological Properties
Globularity: 0.134199	Sterimol/B1: 2.49544	Sterimol/B2: 4.00182	Sterimol/B3: 6.16987
Sterimol/B4: 7.70296	Sterimol/L: 13.7584

Surface and Volume Properties
Accessible surface: 526.622	Positive charged surface: 362.257	Negative charged surface: 164.365	Volume: 275.125
Hydrophobic surface: 385.714	Hydrophilic surface: 140.908

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