MMsINC Database Search


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MMsINC code: MMs02397504

Type: Neutral
Formula: C₁₈H₂₄O₂

SMILES:

O=C1CCC(C=C1)C1CCC=2C(CCC(=O)C=2)C1(C)C

InChI:

InChI=1/C18H24O2/c1-18(2)16(12-3-6-14(19)7-4-12)9-5-13-11-15(20)8-10-17(13)18/h3,6,11-12,16-17H,4-5,7-10H2,1-2H3/t12-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.233 kcal/mol

Physical Properties
Molecular Weight: 272.388 g/mol	logS: -4.67426	SlogP: 3.8634	Reactive groups: 1

Topological Properties
Globularity: 0.169265	Sterimol/B1: 2.11543	Sterimol/B2: 2.84685	Sterimol/B3: 4.77626
Sterimol/B4: 6.691	Sterimol/L: 14.1097

Surface and Volume Properties
Accessible surface: 473.956	Positive charged surface: 297.136	Negative charged surface: 176.82	Volume: 278.125
Hydrophobic surface: 340.066	Hydrophilic surface: 133.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.