MMsINC Database Search


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MMsINC code: MMs01874410

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

o1c2c(cc(cc2)C)c(C)c1\C=C\C(=O)c1cc(ccc1O)C

InChI:

InChI=1/C20H18O3/c1-12-4-6-17(21)16(11-12)18(22)7-9-19-14(3)15-10-13(2)5-8-20(15)23-19/h4-11,21H,1-3H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2025 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -6.30812	SlogP: 4.95976	Reactive groups: 1

Topological Properties
Globularity: 0.00650163	Sterimol/B1: 2.51411	Sterimol/B2: 2.53643	Sterimol/B3: 3.98818
Sterimol/B4: 5.7685	Sterimol/L: 17.472

Surface and Volume Properties
Accessible surface: 588.471	Positive charged surface: 334.449	Negative charged surface: 248.393	Volume: 307.75
Hydrophobic surface: 509.738	Hydrophilic surface: 78.733

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.