MMsINC Database Search


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MMsINC code: MMs02759440

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

O1c2c(cccc2)C(O)(CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O2/c22-21(17-11-5-2-6-12-17)15-20(16-9-3-1-4-10-16)23-19-14-8-7-13-18(19)21/h1-14,20,22H,15H2/t20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4091 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -5.09269	SlogP: 4.8533	Reactive groups: 0

Topological Properties
Globularity: 0.152055	Sterimol/B1: 3.63192	Sterimol/B2: 3.98217	Sterimol/B3: 4.31623
Sterimol/B4: 7.22032	Sterimol/L: 14.4229

Surface and Volume Properties
Accessible surface: 544.379	Positive charged surface: 296.13	Negative charged surface: 248.249	Volume: 302.375
Hydrophobic surface: 511.549	Hydrophilic surface: 32.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.