MMsINC Database Search


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MMsINC code: MMs02366914

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

o1c2c(cccc2)c(C(=O)c2ccc(O)cc2)c1C(C)C

InChI:

InChI=1/C18H16O3/c1-11(2)18-16(14-5-3-4-6-15(14)21-18)17(20)12-7-9-13(19)10-8-12/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3186 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.258	SlogP: 4.4928	Reactive groups: 0

Topological Properties
Globularity: 0.191343	Sterimol/B1: 2.58764	Sterimol/B2: 2.81224	Sterimol/B3: 5.65339
Sterimol/B4: 9.04122	Sterimol/L: 13.039

Surface and Volume Properties
Accessible surface: 514.163	Positive charged surface: 293.796	Negative charged surface: 217	Volume: 277.75
Hydrophobic surface: 389.613	Hydrophilic surface: 124.55

Pharmacophoric Properties
Hydrogen bond donors: 1	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.