MMsINC Database Search


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MMsINC code: MMs02286226

Type: Neutral
Formula: C₂₂H₂₂O

SMILES:

O=C1c2c(CC1Cc1cc3CCCc3cc1)cc1CCCc1c2

InChI:

InChI=1/C22H22O/c23-22-20(10-14-7-8-15-3-1-4-16(15)9-14)12-19-11-17-5-2-6-18(17)13-21(19)22/h7-9,11,13,20H,1-6,10,12H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0409 kcal/mol

Physical Properties
Molecular Weight: 302.417 g/mol	logS: -6.18155	SlogP: 4.26152	Reactive groups: 0

Topological Properties
Globularity: 0.0324056	Sterimol/B1: 2.59195	Sterimol/B2: 2.89083	Sterimol/B3: 3.37759
Sterimol/B4: 6.33341	Sterimol/L: 16.9821

Surface and Volume Properties
Accessible surface: 565.867	Positive charged surface: 393.239	Negative charged surface: 172.628	Volume: 313.75
Hydrophobic surface: 543.866	Hydrophilic surface: 22.001

Pharmacophoric Properties
Hydrogen bond donors: 0	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.