MMsINC Database Search


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MMsINC code: MMs02333112

Type: Neutral
Formula: C₂₁H₂₀O₃

SMILES:

O(C(=O)c1ccccc1-c1c(CO)c(c2c(cccc2)c1C)C)C

InChI:

InChI=1/C21H20O3/c1-13-15-8-4-5-9-16(15)14(2)20(19(13)12-22)17-10-6-7-11-18(17)21(23)24-3/h4-11,22H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.846 kcal/mol

Physical Properties
Molecular Weight: 320.388 g/mol	logS: -6.78973	SlogP: 4.66894	Reactive groups: 0

Topological Properties
Globularity: 0.373736	Sterimol/B1: 2.25245	Sterimol/B2: 4.71801	Sterimol/B3: 6.36109
Sterimol/B4: 7.49928	Sterimol/L: 14.0872

Surface and Volume Properties
Accessible surface: 546.124	Positive charged surface: 362.209	Negative charged surface: 175.636	Volume: 319
Hydrophobic surface: 487.638	Hydrophilic surface: 58.486

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.