MMsINC Database Search


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MMsINC code: MMs00465731

Type: Neutral
Formula: C₂₁H₂₂O

SMILES:

OC(C1CCCCC1)c1c2c(cc3c1cccc3)cccc2

InChI:

InChI=1/C21H22O/c22-21(15-8-2-1-3-9-15)20-18-12-6-4-10-16(18)14-17-11-5-7-13-19(17)20/h4-7,10-15,21-22H,1-3,8-9H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.912 kcal/mol

Physical Properties
Molecular Weight: 290.406 g/mol	logS: -7.08603	SlogP: 5.7022	Reactive groups: 0

Topological Properties
Globularity: 0.117262	Sterimol/B1: 2.55732	Sterimol/B2: 3.7434	Sterimol/B3: 3.99545
Sterimol/B4: 9.63355	Sterimol/L: 13.1171

Surface and Volume Properties
Accessible surface: 512.565	Positive charged surface: 310.105	Negative charged surface: 185.754	Volume: 300
Hydrophobic surface: 483.984	Hydrophilic surface: 28.581

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: 1

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Ions/Tautomers related molecules: no related molecules available.