MMsINC Database Search


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MMsINC code: MMs02675430

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C(=O)C)c1c2c(cccc2)c(OC(=O)C)c(C)c1C

InChI:

InChI=1/C16H16O4/c1-9-10(2)16(20-12(4)18)14-8-6-5-7-13(14)15(9)19-11(3)17/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1991 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.29074	SlogP: 3.30724	Reactive groups: 0

Topological Properties
Globularity: 0.0435117	Sterimol/B1: 2.2387	Sterimol/B2: 2.91515	Sterimol/B3: 3.58101
Sterimol/B4: 8.52922	Sterimol/L: 14.0097

Surface and Volume Properties
Accessible surface: 497.197	Positive charged surface: 277.537	Negative charged surface: 212.814	Volume: 263.375
Hydrophobic surface: 435.833	Hydrophilic surface: 61.364

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.