MMsINC Database Search


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MMsINC code: MMs02099266

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

O(c1cc(ccc1)\C=C\C(=O)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H22O2/c1-15(21)8-9-16-6-5-7-19(14-16)22-18-12-10-17(11-13-18)20(2,3)4/h5-14H,1-4H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8689 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -6.00526	SlogP: 5.3786	Reactive groups: 1

Topological Properties
Globularity: 0.0637172	Sterimol/B1: 2.41369	Sterimol/B2: 3.5848	Sterimol/B3: 3.61609
Sterimol/B4: 7.626	Sterimol/L: 17.1002

Surface and Volume Properties
Accessible surface: 583.383	Positive charged surface: 341.257	Negative charged surface: 242.126	Volume: 311.5
Hydrophobic surface: 491.541	Hydrophilic surface: 91.842

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.