MMsINC Database Search


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MMsINC code: MMs03520247

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

OC1(CCCc2c1c1c3c4c(cc1)cccc4ccc3c2)C

InChI:

InChI=1/C21H18O/c1-21(22)11-3-6-16-12-15-8-7-13-4-2-5-14-9-10-17(20(16)21)19(15)18(13)14/h2,4-5,7-10,12,22H,3,6,11H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1104 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -7.46911	SlogP: 5.43927	Reactive groups: 0

Topological Properties
Globularity: 0.0487957	Sterimol/B1: 2.41155	Sterimol/B2: 2.88338	Sterimol/B3: 4.35248
Sterimol/B4: 7.23017	Sterimol/L: 13.9239

Surface and Volume Properties
Accessible surface: 485.839	Positive charged surface: 283.526	Negative charged surface: 172.424	Volume: 286.625
Hydrophobic surface: 438.057	Hydrophilic surface: 47.782

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.