MMsINC Database Search


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MMsINC code: MMs02991034

Type: Neutral
Formula: C₂₁H₂₂O₂

SMILES:

O(C(=O)C1(c2c(-c3c1cccc3)cccc2)C1CCCCC1)C

InChI:

InChI=1/C21H22O2/c1-23-20(22)21(15-9-3-2-4-10-15)18-13-7-5-11-16(18)17-12-6-8-14-19(17)21/h5-8,11-15H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.604 kcal/mol

Physical Properties
Molecular Weight: 306.405 g/mol	logS: -6.92725	SlogP: 4.7064	Reactive groups: 0

Topological Properties
Globularity: 0.609328	Sterimol/B1: 2.29571	Sterimol/B2: 3.09662	Sterimol/B3: 7.38456
Sterimol/B4: 8.58519	Sterimol/L: 11.9191

Surface and Volume Properties
Accessible surface: 532.296	Positive charged surface: 365.531	Negative charged surface: 163.385	Volume: 312
Hydrophobic surface: 514.099	Hydrophilic surface: 18.197

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

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.