MMsINC Database Search


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MMsINC code: MMs02492271

Type: Neutral
Formula: C₂₂H₂₂O

SMILES:

OC(c1ccccc1C(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H22O/c1-17(2)20-15-9-10-16-21(20)22(23,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-17,23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.803 kcal/mol

Physical Properties
Molecular Weight: 302.417 g/mol	logS: -6.19606	SlogP: 5.4057	Reactive groups: 0

Topological Properties
Globularity: 0.360757	Sterimol/B1: 4.08519	Sterimol/B2: 4.48436	Sterimol/B3: 5.69319
Sterimol/B4: 5.89009	Sterimol/L: 12.8643

Surface and Volume Properties
Accessible surface: 533.365	Positive charged surface: 311.294	Negative charged surface: 222.071	Volume: 321
Hydrophobic surface: 483.074	Hydrophilic surface: 50.291

Pharmacophoric Properties
Hydrogen bond donors: 1	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.