MMsINC Database Search


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MMsINC code: MMs02328067

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

OCc1c2c(c3c(c1)c(c1c(cccc1)c3C)C)cccc2

InChI:

InChI=1/C21H18O/c1-13-16-7-3-4-8-17(16)14(2)21-19-10-6-5-9-18(19)15(12-22)11-20(13)21/h3-11,22H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.818 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -7.73738	SlogP: 5.52174	Reactive groups: 0

Topological Properties
Globularity: 0.0372518	Sterimol/B1: 2.36973	Sterimol/B2: 2.55534	Sterimol/B3: 3.73912
Sterimol/B4: 8.42345	Sterimol/L: 13.7747

Surface and Volume Properties
Accessible surface: 503.041	Positive charged surface: 279.752	Negative charged surface: 195.754	Volume: 295.125
Hydrophobic surface: 448.838	Hydrophilic surface: 54.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.