MMsINC Database Search


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MMsINC code: MMs02327125

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O1C2(CCC1=O)CCC1C3C(=CC(=O)CC3)CCC12C

InChI:

InChI=1/C17H22O3/c1-16-7-4-11-10-12(18)2-3-13(11)14(16)5-8-17(16)9-6-15(19)20-17/h10,13-14H,2-9H2,1H3/t13-,14+,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.635 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -2.83325	SlogP: 3.1778	Reactive groups: 1

Topological Properties
Globularity: 0.266003	Sterimol/B1: 2.35864	Sterimol/B2: 3.59196	Sterimol/B3: 5.23982
Sterimol/B4: 6.753	Sterimol/L: 12.8244

Surface and Volume Properties
Accessible surface: 455.447	Positive charged surface: 286.844	Negative charged surface: 168.604	Volume: 266.125
Hydrophobic surface: 343.128	Hydrophilic surface: 112.319

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.