MMsINC Database Search


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MMsINC code: MMs02214856

Type: Neutral
Formula: C₁₈H₁₈O₂

SMILES:

Oc1cc2c(c3CCC4(C(CCC4=O)c3cc2)C)cc1

InChI:

InChI=1/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9419 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -4.03162	SlogP: 3.94437	Reactive groups: 0

Topological Properties
Globularity: 0.10917	Sterimol/B1: 2.57448	Sterimol/B2: 3.50271	Sterimol/B3: 4.53325
Sterimol/B4: 5.16458	Sterimol/L: 13.6556

Surface and Volume Properties
Accessible surface: 459.556	Positive charged surface: 278.901	Negative charged surface: 170.139	Volume: 263.125
Hydrophobic surface: 358.915	Hydrophilic surface: 100.641

Pharmacophoric Properties
Hydrogen bond donors: 1	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.