MMsINC Database Search


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MMsINC code: MMs00829818

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(ccc(OCC)c2C)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H16O3/c1-3-20-16-10-9-14-15(13-7-5-4-6-8-13)11-17(19)21-18(14)12(16)2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7991 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.08655	SlogP: 3.56171	Reactive groups: 0

Topological Properties
Globularity: 0.0534865	Sterimol/B1: 2.54313	Sterimol/B2: 3.21575	Sterimol/B3: 3.59541
Sterimol/B4: 8.06228	Sterimol/L: 14.5235

Surface and Volume Properties
Accessible surface: 523.204	Positive charged surface: 321.116	Negative charged surface: 202.088	Volume: 277
Hydrophobic surface: 439.464	Hydrophilic surface: 83.74

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.