MMsINC Database Search


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MMsINC code: MMs02261472

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O=C(C1CC=CCC1C(=O)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H22O2/c1-15-7-11-17(12-8-15)21(23)19-5-3-4-6-20(19)22(24)18-13-9-16(2)10-14-18/h3-4,7-14,19-20H,5-6H2,1-2H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6668 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -4.66834	SlogP: 4.95144	Reactive groups: 0

Topological Properties
Globularity: 0.0668975	Sterimol/B1: 2.56927	Sterimol/B2: 3.12422	Sterimol/B3: 3.77206
Sterimol/B4: 8.3937	Sterimol/L: 17.1891

Surface and Volume Properties
Accessible surface: 592.957	Positive charged surface: 342.621	Negative charged surface: 250.336	Volume: 329.875
Hydrophobic surface: 525.823	Hydrophilic surface: 67.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.