MMsINC Database Search


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MMsINC code: MMs00261620

Type: Neutral
Formula: C₂₁H₂₀O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H20O2/c1-21(2,3)18-11-8-16(9-12-18)20(22)23-19-13-10-15-6-4-5-7-17(15)14-19/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.738 kcal/mol

Physical Properties
Molecular Weight: 304.389 g/mol	logS: -7.3964	SlogP: 5.3565	Reactive groups: 0

Topological Properties
Globularity: 0.0438891	Sterimol/B1: 2.40137	Sterimol/B2: 3.20512	Sterimol/B3: 4.84148
Sterimol/B4: 5.16945	Sterimol/L: 18.5118

Surface and Volume Properties
Accessible surface: 575.728	Positive charged surface: 323.003	Negative charged surface: 241.392	Volume: 313.875
Hydrophobic surface: 493.017	Hydrophilic surface: 82.711

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.