MMsINC Database Search


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MMsINC code: MMs02287734

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O=C/1c2c(C\C\1=C\c1ccccc1C(OC)=O)c(cc(c2)C)C

InChI:

InChI=1/C20H18O3/c1-12-8-13(2)17-11-15(19(21)18(17)9-12)10-14-6-4-5-7-16(14)20(22)23-3/h4-10H,11H2,1-3H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.308 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.48654	SlogP: 3.91241	Reactive groups: 1

Topological Properties
Globularity: 0.0401219	Sterimol/B1: 2.96502	Sterimol/B2: 3.10171	Sterimol/B3: 3.18788
Sterimol/B4: 7.02518	Sterimol/L: 16.3848

Surface and Volume Properties
Accessible surface: 560.156	Positive charged surface: 356.482	Negative charged surface: 203.674	Volume: 306
Hydrophobic surface: 487.266	Hydrophilic surface: 72.89

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.