MMsINC Database Search


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MMsINC code: MMs00883815

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

o1c2c(cc(OCc3ccc(cc3)C)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C20H20O4/c1-4-22-20(21)19-14(3)24-18-10-9-16(11-17(18)19)23-12-15-7-5-13(2)6-8-15/h5-11H,4,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6143 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -6.14474	SlogP: 5.07174	Reactive groups: 0

Topological Properties
Globularity: 0.0440619	Sterimol/B1: 2.45365	Sterimol/B2: 2.8625	Sterimol/B3: 4.53692
Sterimol/B4: 9.49032	Sterimol/L: 17.5243

Surface and Volume Properties
Accessible surface: 631.16	Positive charged surface: 377.354	Negative charged surface: 248.106	Volume: 322.5
Hydrophobic surface: 554.578	Hydrophilic surface: 76.582

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.