MMsINC Database Search


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MMsINC code: MMs02298585

Type: Neutral
Formula: C₂₀H₁₈O

SMILES:

OC(Cc1ccccc1)c1c2CCc3c2c(cc1)ccc3

InChI:

InChI=1/C20H18O/c21-19(13-14-5-2-1-3-6-14)17-11-9-15-7-4-8-16-10-12-18(17)20(15)16/h1-9,11,19,21H,10,12-13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6176 kcal/mol

Physical Properties
Molecular Weight: 274.363 g/mol	logS: -5.70895	SlogP: 4.30991	Reactive groups: 0

Topological Properties
Globularity: 0.02723	Sterimol/B1: 2.77787	Sterimol/B2: 3.06811	Sterimol/B3: 3.9758
Sterimol/B4: 5.34335	Sterimol/L: 16.2201

Surface and Volume Properties
Accessible surface: 515.976	Positive charged surface: 284.196	Negative charged surface: 220.656	Volume: 285.125
Hydrophobic surface: 485.032	Hydrophilic surface: 30.944

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.