MMsINC Database Search


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MMsINC code: MMs02422481

Type: Neutral
Formula: C₁₈H₂₆O₂

SMILES:

[O+]1(C=CC2=C(CCC3C4CCC(O)C4(CCC23)C)[CH-]1)C

InChI:

InChI=1/C18H26O2/c1-18-9-7-14-13-8-10-20(2)11-12(13)3-4-15(14)16(18)5-6-17(18)19/h8,10-11,14-17,19H,3-7,9H2,1-2H3/t14-,15-,16-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.508 kcal/mol

Physical Properties
Molecular Weight: 274.404 g/mol	logS: -2.85198	SlogP: 3.70099	Reactive groups: 0

Topological Properties
Globularity: 0.121936	Sterimol/B1: 1.969	Sterimol/B2: 3.4172	Sterimol/B3: 5.07273
Sterimol/B4: 5.81963	Sterimol/L: 14.6088

Surface and Volume Properties
Accessible surface: 493.28	Positive charged surface: 380.215	Negative charged surface: 113.065	Volume: 286.625
Hydrophobic surface: 415.223	Hydrophilic surface: 78.057

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.