MMsINC Database Search


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MMsINC code: MMs00255120

Type: Neutral
Formula: C₂₁H₂₄O₂

SMILES:

O(C(=O)C1CCC(CC1)C)c1ccc(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C21H24O2/c1-15-3-7-17(8-4-15)18-11-13-20(14-12-18)23-21(22)19-9-5-16(2)6-10-19/h3-4,7-8,11-14,16,19H,5-6,9-10H2,1-2H3/t16-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5987 kcal/mol

Physical Properties
Molecular Weight: 308.421 g/mol	logS: -7.00108	SlogP: 5.39372	Reactive groups: 0

Topological Properties
Globularity: 0.0321999	Sterimol/B1: 3.27859	Sterimol/B2: 3.32134	Sterimol/B3: 3.95374
Sterimol/B4: 5.10298	Sterimol/L: 19.2522

Surface and Volume Properties
Accessible surface: 593.803	Positive charged surface: 367.677	Negative charged surface: 215.564	Volume: 323
Hydrophobic surface: 548.853	Hydrophilic surface: 44.95

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.